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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:36:59 UTC

Update Date

2021-09-26 23:02:05 UTC

HMDB ID

HMDB0250552

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

Description

(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid, also known as 4-carbamimidamido-2-[2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3-[(1-hydroxyethylidene)amino]-3,4-dihydro-2H-pyran-6-carboxylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,4s)-4-carbamimidamido-3-acetamido-2-((1r,2r)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2h-pyran-6-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109372D          

 33 33  0  0  0  0            999 V2000
    2.8836   -6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -6.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287   -6.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8996   -7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -7.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028   -7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -9.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705   -9.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469   -8.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146  -10.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351  -10.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383  -10.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -7.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1092   -8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8887   -8.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9533   -9.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383   -6.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -7.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1737   -5.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437   -8.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 28 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END

HMDB0253973
     RDKit          3D
Laninamivir octanoate
 69 69  0  0  0  0  0  0  0  0999 V2000
   10.1186   -1.0340   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420   -0.6443   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1953    2.5566    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    2.5757    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9413   -2.3997   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8584    0.4472   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7532   -0.3482   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    0.4737   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0339   -2.4235   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.2253    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7719   -0.6079   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8588   -1.1245   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    1.0719    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.9430   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0830   -3.1377    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 25 26  2  3
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 29 30  1  0
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 31 32  1  0
 31 33  2  0
 29 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
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  5 44  1  0
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 22 58  1  0
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 28 63  1  0
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 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
M  END


  Mrv1652309112109372D          

 33 33  0  0  0  0            999 V2000
    2.8836   -6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -6.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287   -6.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760   -7.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -7.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028   -7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5501   -9.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705   -9.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1469   -8.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146  -10.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351  -10.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383  -10.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -7.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1092   -8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8887   -8.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9533   -9.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383   -6.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -7.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8351   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 31 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250552

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)OCC(O)C(OC)C1OC(=CC(N=C(N)N)C1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)

> <INCHI_KEY>
UKTIJASCFRNWCB-UHFFFAOYSA-N

> <FORMULA>
C21H36N4O8

> <MOLECULAR_WEIGHT>
472.539

> <EXACT_MASS>
472.253314135

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.477253008728425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(diaminomethylidene)amino]-3-acetamido-2-[2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.8200750679010513

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.044156539750734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.146276298674986

> <JCHEM_PKA_STRONGEST_BASIC>
13.055749452864047

> <JCHEM_POLAR_SURFACE_AREA>
195.78999999999996

> <JCHEM_REFRACTIVITY>
117.7246

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(diaminomethylidene)amino]-5-acetamido-6-[2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253973
     RDKit          3D
Laninamivir octanoate
 69 69  0  0  0  0  0  0  0  0999 V2000
   10.1186   -1.0340   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420   -0.6443   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -0.9815   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -0.6138   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -1.3298    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -0.8946    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -1.2257   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.8195    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.2926    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.0217   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.6557    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.8099    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.5487   -0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.2130    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.5566    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    2.5757    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    1.4252    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    1.9659    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    2.4433    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487    3.4570    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    3.8845    2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408    3.8804    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    1.9742   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374    0.9799   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -0.0810   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.3872   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964    0.2709   -0.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1283   -1.4561   -1.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.3838   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.8222    0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -2.1294   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -3.2438    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -2.3997   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051   -1.2078   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615   -0.1634   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8754   -1.9195   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113   -1.1615    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    0.4472   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -2.0439   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -0.3482   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    0.4737   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -0.8895   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -1.1921    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   -2.4235   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.2253    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -1.3492    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.6079   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -2.3034   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -1.1410    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -1.1245   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    1.0719    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.9430   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    0.6154    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.2377    3.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    1.9744    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    3.6191    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    2.2987   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8068    4.5254   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    2.3470   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.4524   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472    0.1086    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031    0.9524   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -2.3513   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470   -1.3413   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.1535   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -0.6629    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -4.2350    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -3.1785    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.1377    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.383 -11.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.838 -11.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.457 -11.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.621 -12.824   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.077 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241 -13.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.696 -12.824   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.987 -11.312   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.860 -13.832   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.315 -13.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.479 -14.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.934 -13.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.099 -14.840   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.554 -14.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.718 -15.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.427 -16.857   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.972 -17.361   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.808 -16.353   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.681 -18.873   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.225 -19.377   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.845 -19.881   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      25.173 -14.840   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      26.337 -15.849   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      27.792 -15.344   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      26.046 -17.361   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      22.845 -12.824   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      24.300 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.464 -13.328   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.591 -10.808   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.225 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.681 -11.816   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.188 -15.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   15   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   13   32                                                       
CONECT   32   31                                                            
CONECT   33   12                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0253973
HETATM    1  C1  UNL     1      10.119  -1.034  -1.583  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.842  -0.644  -0.838  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.682  -0.982  -1.731  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.377  -0.614  -1.066  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.141  -1.330   0.225  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.831  -0.895   0.823  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.713  -1.226  -0.129  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.383  -0.819   0.461  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.410  -0.293   1.595  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.218  -1.022  -0.218  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.045  -0.656   0.282  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.232   0.810   0.501  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.068   1.549  -0.648  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.475   1.213   1.246  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.195   2.557   1.706  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.171   2.576   3.098  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.701   1.425   0.398  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.754   1.966   1.222  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.870   2.443   0.575  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.749   3.457   1.206  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.489   3.885   2.320  1.00  0.00           O  
HETATM   22  O7  UNL     1      -6.841   3.880   0.496  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.136   1.974  -0.619  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.337   0.980  -1.323  1.00  0.00           C  
HETATM   25  N1  UNL     1      -5.213  -0.081  -1.775  1.00  0.00           N  
HETATM   26  C18 UNL     1      -6.335  -0.387  -1.231  1.00  0.00           C  
HETATM   27  N2  UNL     1      -6.896   0.271  -0.093  1.00  0.00           N  
HETATM   28  N3  UNL     1      -7.128  -1.456  -1.756  1.00  0.00           N  
HETATM   29  C19 UNL     1      -3.177   0.384  -0.492  1.00  0.00           C  
HETATM   30  N4  UNL     1      -3.717  -0.822   0.058  1.00  0.00           N  
HETATM   31  C20 UNL     1      -3.598  -2.129  -0.384  1.00  0.00           C  
HETATM   32  C21 UNL     1      -4.241  -3.244   0.348  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.941  -2.400  -1.417  1.00  0.00           O  
HETATM   34  H1  UNL     1      10.905  -1.208  -0.846  1.00  0.00           H  
HETATM   35  H2  UNL     1      10.361  -0.163  -2.256  1.00  0.00           H  
HETATM   36  H3  UNL     1       9.875  -1.919  -2.198  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.811  -1.161   0.131  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.858   0.447  -0.653  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.656  -2.044  -2.010  1.00  0.00           H  
HETATM   40  H7  UNL     1       7.753  -0.348  -2.655  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.285   0.474  -0.901  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.575  -0.889  -1.793  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.985  -1.192   0.940  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.034  -2.423  -0.010  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.808   0.225   0.944  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.654  -1.349   1.824  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.772  -0.608  -1.068  1.00  0.00           H  
HETATM   48  H15 UNL     1       3.650  -2.303  -0.315  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.050  -1.141   1.331  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.859  -1.125  -0.268  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.674   1.072   1.202  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.242   0.943  -1.380  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.583   0.615   2.130  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.183   2.238   3.427  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.369   1.974   3.524  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.079   3.619   3.452  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.411   2.299  -0.273  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.807   4.525  -0.277  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.020   2.347  -1.150  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.893   1.452  -2.255  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.547   0.109   0.853  1.00  0.00           H  
HETATM   62  H29 UNL     1      -7.703   0.952  -0.201  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.682  -2.351  -2.004  1.00  0.00           H  
HETATM   64  H31 UNL     1      -8.147  -1.341  -1.891  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.402   0.154  -1.281  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.289  -0.663   0.938  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.863  -4.235   0.020  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.336  -3.179   0.134  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.083  -3.138   1.423  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   49   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   17   53
CONECT   15   16
CONECT   16   54   55   56
CONECT   17   18   29   57
CONECT   18   19
CONECT   19   20   23   23
CONECT   20   21   21   22
CONECT   22   58
CONECT   23   24   59
CONECT   24   25   29   60
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   61   62
CONECT   28   63   64
CONECT   29   30   65
CONECT   30   31   66
CONECT   31   32   33   33
CONECT   32   67   68   69
END

HMDB0253973
     RDKit          3D
Laninamivir octanoate
 69 69  0  0  0  0  0  0  0  0999 V2000
   10.1186   -1.0340   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420   -0.6443   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -0.9815   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -0.6138   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -1.3298    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -0.8946    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -1.2257   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.8195    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.2926    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.0217   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.6557    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.8099    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.5487   -0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.2130    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.5566    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    2.5757    3.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    1.4252    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    1.9659    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    2.4433    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487    3.4570    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    3.8845    2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408    3.8804    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    1.9742   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374    0.9799   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -0.0810   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354   -0.3872   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964    0.2709   -0.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1283   -1.4561   -1.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    0.3838   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.8222    0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -2.1294   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -3.2438    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413   -2.3997   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051   -1.2078   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615   -0.1634   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8754   -1.9195   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113   -1.1615    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    0.4472   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -2.0439   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -0.3482   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    0.4737   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -0.8895   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9850   -1.1921    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   -2.4235   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.2253    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -1.3492    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -0.6079   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -2.3034   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -1.1410    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -1.1245   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739    1.0719    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.9430   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    0.6154    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.2377    3.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    1.9744    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    3.6191    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    2.2987   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8068    4.5254   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    2.3470   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.4524   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5472    0.1086    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7031    0.9524   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -2.3513   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470   -1.3413   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.1535   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -0.6629    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -4.2350    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -3.1785    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -3.1377    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylate	Generator
4-Carbamimidamido-2-[2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3-[(1-hydroxyethylidene)amino]-3,4-dihydro-2H-pyran-6-carboxylate	HMDB

Chemical Formula

C₂₁H₃₆N₄O₈

Average Molecular Weight

472.539

Monoisotopic Molecular Weight

472.253314135

IUPAC Name

4-[(diaminomethylidene)amino]-3-acetamido-2-[2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

4-[(diaminomethylidene)amino]-5-acetamido-6-[2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OCC(O)C(OC)C1OC(=CC(N=C(N)N)C1NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)

InChI Key

UKTIJASCFRNWCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Acetamide
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0253973)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.89	ALOGPS
logP	-1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	13.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	195.79 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	117.72 m³·mol⁻¹	ChemAxon
Polarizability	49.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.922	30932474
DeepCCS	[M-H]-	214.522	30932474
DeepCCS	[M-2H]-	248.854	30932474
DeepCCS	[M+Na]+	224.795	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7469 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.01 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	3666.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	3190.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	6871.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #2	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3584.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #2	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3165.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #2	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1NC(C)=O	6758.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #3	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3855.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #3	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3237.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #3	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	6768.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3655.7	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3215.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	6882.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3544.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3187.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1NC(C)=O	6435.1	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3776.3	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3272.7	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	6371.3	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3600.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3284.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	6521.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3713.3	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3226.6	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	6262.1	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #5	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3521.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #5	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3241.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #5	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	6382.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3946.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3262.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	6165.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3822.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3348.7	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	6332.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3765.7	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3304.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	6335.4	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3642.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	3223.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1NC(C)=O	5999.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3823.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3322.7	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5630.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3715.4	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3408.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	6002.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3500.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	3266.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C	6146.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3826.9	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3261.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	5692.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3732.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3337.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	6032.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3704.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3314.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	6034.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3815.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3228.6	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	5661.7	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3705.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3293.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	5937.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3626.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3274.8	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5908.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3856.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3371.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	5555.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3742.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	3230.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1NC(C)=O	5275.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3833.7	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3466.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	5057.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3742.9	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3431.4	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5134.4	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3636.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3270.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	5736.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3586.9	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3271.6	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5689.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3761.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3348.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	5161.7	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3750.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3314.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5225.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #6	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3670.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #6	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3391.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #6	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5776.7	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3745.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3317.7	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	5148.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3713.3	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3290.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5161.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3635.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3362.8	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,4TMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5651.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3682.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3306.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	4814.7	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3667.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3287.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	4833.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3609.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3349.0	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	5460.7	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3765.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3436.6	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	4697.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3701.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3414.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	4794.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3748.7	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	3408.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1NC(C)=O	4690.1	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3682.7	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3397.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C)=CC(N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	4737.7	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3732.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	3541.9	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,5TMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C1N(C(C)=O)[Si](C)(C)C	4714.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	3913.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	3380.8	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1NC(C)=O	6745.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #2	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3827.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #2	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3319.6	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #2	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1NC(C)=O	6628.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #3	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4056.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #3	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3389.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #3	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	6552.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3891.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3377.3	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,1TBDMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	6721.1	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1NC(C)=O	4004.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1NC(C)=O	3506.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1NC(C)=O	6308.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4194.0	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3573.4	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	6189.5	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4060.3	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3620.6	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	6364.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4128.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3494.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #4	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	6101.9	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #5	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3981.4	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #5	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3539.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #5	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	6237.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4318.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3553.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	5771.4	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	4226.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	3616.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	6115.6	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4170.3	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3591.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,2TBDMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	6140.4	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4272.1	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3629.8	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #1	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	5882.3	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4389.9	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3740.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #10	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	5369.3	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4369.8	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3831.8	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #11	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	5874.4	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4158.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3718.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #2	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	6054.3	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4440.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3688.2	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #3	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	5401.4	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	4390.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	3767.7	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #4	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	5910.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4310.6	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3741.7	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #5	CCCCCCCC(=O)OCC(O[Si](C)(C)C(C)(C)C)C(OC)C1OC(C(=O)O)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	5920.2	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	4394.5	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	3627.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #6	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C1NC(C)=O	5380.0	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	4317.9	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	3697.9	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #7	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	5827.1	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	4250.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	3676.5	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #8	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(N=C(N)N[Si](C)(C)C(C)(C)C)C1N(C(C)=O)[Si](C)(C)C(C)(C)C	5800.8	Standard polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	4440.2	Semi standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	3788.1	Standard non polar	33892256
(2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid,3TBDMS,isomer #9	CCCCCCCC(=O)OCC(O)C(OC)C1OC(C(=O)O)=CC(N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1NC(C)=O	5313.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5393100000-f00b461f324f3244b30b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid 10V, Positive-QTOF	splash10-00di-0122900000-c8f92ac6998ec45cfea6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid 20V, Positive-QTOF	splash10-009b-2059500000-bf627be7d65d687197a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid 40V, Positive-QTOF	splash10-0a4l-9011000000-119815297971514c418c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid 10V, Negative-QTOF	splash10-00dl-0632900000-9e510d87f7e0ecfda1be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid 20V, Negative-QTOF	splash10-0006-2920300000-49c6d40d31a070f2bbd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid 40V, Negative-QTOF	splash10-014i-9400000000-069098550b31b6b97eca	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19584308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20751579

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (HMDB0250552)

MOL for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D MOL for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D SDF for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D-SDF for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

PDB for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D PDB for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

SMILES for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

INCHI for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

Structure for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D Structure for HMDB0250552 ((2R,4S)-4-Carbamimidamido-3-acetamido-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra