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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:56:39 UTC

Update Date

2021-10-01 19:35:00 UTC

HMDB ID

HMDB0248529

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apramycin

Description

Apramycin, also known as casitone, belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Based on a literature review a significant number of articles have been published on Apramycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apramycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apramycin 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


  Mrv1533004171500522D          

 37 40  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0248529
     RDKit          3D
Apramycin
 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.1911   -1.5730    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5321    1.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.0988    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.0618   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.6060    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.5415   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    1.7415   -1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    2.3653   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.8240   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    3.7134   -2.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.5654   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    2.2343    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    0.1851   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.6162    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -0.4141   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.5565   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.0551   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.6393   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.7023   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.4122    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.8543    1.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.0177    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.1748   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1514   -2.0613    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8968   -1.8097   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -0.9994   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -0.8977   -1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695    0.3721   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.1862    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    0.1671    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.3704    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.8768   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5550    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.6678    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.9616   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1772   -1.4341    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.1368    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1542    0.2891   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8524   -0.1152    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -0.8159    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -2.1634   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9899    2.0464    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5869    1.9646    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7339   -3.3363    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -2.9891    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.1700   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -2.7650   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -1.5028    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.7812   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.8436   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.8048   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    1.3419    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.3974    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    2.1365    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 24  1  0
  1 38  1  0
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  6 44  1  0
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 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
M  END


  Mrv1533004171500522D          

 37 40  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248529

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3

> <INCHI_KEY>
XZNUGFQTQHRASN-UHFFFAOYSA-N

> <FORMULA>
C21H41N5O11

> <MOLECULAR_WEIGHT>
539.583

> <EXACT_MASS>
539.28025716

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.18010255527211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-({7-amino-6-[(4,6-diamino-2,3-dihydroxycyclohexyl)oxy]-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-6.508110424333332

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.010760937175508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.289589579829112

> <JCHEM_PKA_STRONGEST_BASIC>
9.728214017346867

> <JCHEM_POLAR_SURFACE_AREA>
283.64

> <JCHEM_REFRACTIVITY>
120.91429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apramycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248529
     RDKit          3D
Apramycin
 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.1911   -1.5730    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5321    1.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.0988    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.0618   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.6060    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.5415   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    1.7415   -1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    2.3653   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.8240   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    3.7134   -2.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.5654   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    2.2343    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    0.1851   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.6162    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -0.4141   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.5565   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.0551   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.6393   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.7023   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.4122    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.8543    1.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.0177    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.1748   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.7106    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -2.0613    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -2.6064    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -1.8097   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -0.9994   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -0.8977   -1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695    0.3721   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.1862    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    0.1671    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.3704    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.8768   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5550    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.6678    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.9616   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.6277    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -2.5508    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -1.4341    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.1368    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -1.8394    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.3535   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.0264   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    3.3218   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851    1.9876   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    3.3615   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    3.1623   -3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    1.5260    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4289    1.9504    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208    3.2515    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542    0.2891   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8524   -0.1152    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -0.8159    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -2.1634   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.3106   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    2.6563   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    1.8629   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.0464    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    2.6411    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.9646    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.3679    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.8965    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.7035    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -3.3363    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -2.9891    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.1700   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -2.7650   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -1.5028    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.7812   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.8436   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.8048   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    1.3419    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.3974    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    2.1365    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.2323    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.5733    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.8841   -1.2758 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  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  3  1  0
 15  6  1  0
 35 18  1  0
 32 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
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 15 54  1  0
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 25 64  1  0
 26 65  1  0
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 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002   6.160   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18                                                            
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    6   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0248529
HETATM    1  C1  UNL     1      -1.191  -1.573   2.921  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.523  -0.532   1.996  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.867  -1.099   0.684  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.222   0.062  -0.256  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.446   0.606   0.023  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.359   0.541  -1.038  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.738   1.741  -1.512  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.821   2.365  -0.993  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.701   2.824  -2.149  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.960   3.713  -2.962  1.00  0.00           O  
HETATM   11  C7  UNL     1      -6.670   1.565  -0.068  1.00  0.00           C  
HETATM   12  N2  UNL     1      -7.969   2.234   0.064  1.00  0.00           N  
HETATM   13  C8  UNL     1      -6.824   0.185  -0.673  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.666  -0.616   0.097  1.00  0.00           O  
HETATM   15  C9  UNL     1      -5.436  -0.414  -0.642  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.484  -1.556  -1.468  1.00  0.00           O  
HETATM   17  O6  UNL     1      -1.251   1.055  -0.021  1.00  0.00           O  
HETATM   18  C10 UNL     1      -0.065   0.639  -0.593  1.00  0.00           C  
HETATM   19  C11 UNL     1       1.000   1.702  -0.595  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.131   1.412   0.346  1.00  0.00           C  
HETATM   21  N3  UNL     1       1.782   1.854   1.682  1.00  0.00           N  
HETATM   22  C13 UNL     1       2.590  -0.018   0.343  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.861  -0.175  -0.177  1.00  0.00           O  
HETATM   24  C14 UNL     1       4.680  -0.711   0.795  1.00  0.00           C  
HETATM   25  C15 UNL     1       5.151  -2.061   0.298  1.00  0.00           C  
HETATM   26  N4  UNL     1       6.140  -2.606   1.225  1.00  0.00           N  
HETATM   27  C16 UNL     1       5.897  -1.810  -1.006  1.00  0.00           C  
HETATM   28  C17 UNL     1       7.121  -0.999  -0.669  1.00  0.00           C  
HETATM   29  N5  UNL     1       8.034  -0.898  -1.791  1.00  0.00           N  
HETATM   30  C18 UNL     1       6.670   0.372  -0.217  1.00  0.00           C  
HETATM   31  O8  UNL     1       7.755   1.186   0.020  1.00  0.00           O  
HETATM   32  C19 UNL     1       5.879   0.167   1.078  1.00  0.00           C  
HETATM   33  O9  UNL     1       5.504   1.370   1.631  1.00  0.00           O  
HETATM   34  O10 UNL     1       1.673  -0.877  -0.309  1.00  0.00           O  
HETATM   35  C20 UNL     1       0.437  -0.555   0.190  1.00  0.00           C  
HETATM   36  C21 UNL     1      -0.569  -1.668   0.115  1.00  0.00           C  
HETATM   37  O11 UNL     1      -0.861  -1.962  -1.238  1.00  0.00           O  
HETATM   38  H1  UNL     1      -1.974  -1.628   3.723  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.202  -2.551   2.424  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.177  -1.434   3.362  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.234   0.137   2.318  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.663  -1.839   0.748  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.124  -0.353  -1.280  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.778   0.026  -1.864  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.559   3.322  -0.447  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.985   1.988  -2.819  1.00  0.00           H  
HETATM   47  H10 UNL     1      -7.606   3.362  -1.803  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.383   3.162  -3.556  1.00  0.00           H  
HETATM   49  H12 UNL     1      -6.169   1.526   0.920  1.00  0.00           H  
HETATM   50  H13 UNL     1      -8.429   1.950   0.982  1.00  0.00           H  
HETATM   51  H14 UNL     1      -7.721   3.251   0.227  1.00  0.00           H  
HETATM   52  H15 UNL     1      -7.154   0.289  -1.705  1.00  0.00           H  
HETATM   53  H16 UNL     1      -7.852  -0.115   0.931  1.00  0.00           H  
HETATM   54  H17 UNL     1      -5.297  -0.816   0.392  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.158  -2.163  -1.054  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.284   0.311  -1.629  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.532   2.656  -0.269  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.368   1.863  -1.634  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.990   2.046   0.027  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.118   2.641   1.703  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.587   1.965   2.311  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.595  -0.368   1.393  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.162  -0.897   1.758  1.00  0.00           H  
HETATM   64  H27 UNL     1       4.279  -2.704   0.171  1.00  0.00           H  
HETATM   65  H28 UNL     1       6.734  -3.336   0.737  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.686  -2.989   2.088  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.239  -1.170  -1.634  1.00  0.00           H  
HETATM   68  H31 UNL     1       6.146  -2.765  -1.512  1.00  0.00           H  
HETATM   69  H32 UNL     1       7.636  -1.503   0.188  1.00  0.00           H  
HETATM   70  H33 UNL     1       8.031  -1.781  -2.372  1.00  0.00           H  
HETATM   71  H34 UNL     1       9.001  -0.844  -1.386  1.00  0.00           H  
HETATM   72  H35 UNL     1       5.945   0.805  -0.940  1.00  0.00           H  
HETATM   73  H36 UNL     1       7.876   1.342   0.998  1.00  0.00           H  
HETATM   74  H37 UNL     1       6.545  -0.397   1.756  1.00  0.00           H  
HETATM   75  H38 UNL     1       5.604   2.137   1.014  1.00  0.00           H  
HETATM   76  H39 UNL     1       0.498  -0.232   1.256  1.00  0.00           H  
HETATM   77  H40 UNL     1      -0.245  -2.573   0.623  1.00  0.00           H  
HETATM   78  H41 UNL     1      -1.259  -2.884  -1.276  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41
CONECT    3    4   36   42
CONECT    4    5   17   43
CONECT    5    6
CONECT    6    7   15   44
CONECT    7    8
CONECT    8    9   11   45
CONECT    9   10   46   47
CONECT   10   48
CONECT   11   12   13   49
CONECT   12   50   51
CONECT   13   14   15   52
CONECT   14   53
CONECT   15   16   54
CONECT   16   55
CONECT   17   18
CONECT   18   19   35   56
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   21   60   61
CONECT   22   23   34   62
CONECT   23   24
CONECT   24   25   32   63
CONECT   25   26   27   64
CONECT   26   65   66
CONECT   27   28   67   68
CONECT   28   29   30   69
CONECT   29   70   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   74
CONECT   33   75
CONECT   34   35
CONECT   35   36   76
CONECT   36   37   77
CONECT   37   78
END

HMDB0248529
     RDKit          3D
Apramycin
 78 81  0  0  0  0  0  0  0  0999 V2000
   -1.1911   -1.5730    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5321    1.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.0988    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.0618   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    0.6060    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.5415   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    1.7415   -1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    2.3653   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    2.8240   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    3.7134   -2.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.5654   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    2.2343    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    0.1851   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.6162    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4361   -0.4141   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -1.5565   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.0551   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.6393   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.7023   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.4122    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    1.8543    1.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.0177    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -0.1748   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.7106    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -2.0613    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -2.6064    1.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -1.8097   -1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -0.9994   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -0.8977   -1.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695    0.3721   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.1862    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    0.1671    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.3704    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.8768   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5550    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.6678    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.9616   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -1.6277    3.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -2.5508    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -1.4341    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.1368    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634   -1.8394    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.3535   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.0264   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594    3.3218   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851    1.9876   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    3.3615   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    3.1623   -3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    1.5260    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4289    1.9504    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208    3.2515    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1542    0.2891   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8524   -0.1152    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968   -0.8159    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -2.1634   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.3106   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    2.6563   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    1.8629   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.0464    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    2.6411    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.9646    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.3679    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.8965    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.7035    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339   -3.3363    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -2.9891    2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.1700   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -2.7650   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362   -1.5028    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.7812   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -0.8436   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9446    0.8048   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    1.3419    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.3974    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    2.1365    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.2323    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.5733    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.8841   -1.2758 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  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  3  1  0
 15  6  1  0
 35 18  1  0
 32 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Casein hydrolysate	MeSH
Casitone	MeSH

Chemical Formula

C₂₁H₄₁N₅O₁₁

Average Molecular Weight

539.583

Monoisotopic Molecular Weight

539.28025716

IUPAC Name

5-amino-2-({7-amino-6-[(4,6-diamino-2,3-dihydroxycyclohexyl)oxy]-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4-diol

Traditional Name

apramycin

CAS Registry Number

Not Available

SMILES

CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O

InChI Identifier

InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3

InChI Key

XZNUGFQTQHRASN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Hexose monosaccharide
Aminocyclitol or derivatives
Cyclohexylamine
Cyclohexanol
Oxane
Cyclitol or derivatives
Monosaccharide
1,3-aminoalcohol
Cyclic alcohol
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Acetal
Secondary aliphatic amine
Organopnictogen compound
Primary aliphatic amine
Organonitrogen compound
Primary alcohol
Organic nitrogen compound
Amine
Alcohol
Primary amine
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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: HMDB0248529)

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	-2.8	ALOGPS
logP	-6.5	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	283.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.91 m³·mol⁻¹	ChemAxon
Polarizability	54.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.415	30932474
DeepCCS	[M-H]-	219.057	30932474
DeepCCS	[M-2H]-	252.074	30932474
DeepCCS	[M+Na]+	227.508	30932474
AllCCS	[M+H]+	226.1	32859911
AllCCS	[M+H-H2O]+	224.8	32859911
AllCCS	[M+NH4]+	227.3	32859911
AllCCS	[M+Na]+	227.6	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	214.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.3629 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	460.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	21.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	217.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	114.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	466.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	331.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1682.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	657.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	76.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	717.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1526.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1392.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	722.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apramycin	CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O	3500.0	Standard polar	33892256
Apramycin	CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O	4165.0	Standard non polar	33892256
Apramycin	CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O	4735.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apramycin,3TMS,isomer #33	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4673.5	Semi standard non polar	33892256
Apramycin,3TMS,isomer #33	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4350.3	Standard non polar	33892256
Apramycin,3TMS,isomer #33	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	8173.5	Standard polar	33892256
Apramycin,4TMS,isomer #100	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4534.7	Semi standard non polar	33892256
Apramycin,4TMS,isomer #100	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4405.2	Standard non polar	33892256
Apramycin,4TMS,isomer #100	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7695.9	Standard polar	33892256
Apramycin,4TMS,isomer #118	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4633.1	Semi standard non polar	33892256
Apramycin,4TMS,isomer #118	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4470.6	Standard non polar	33892256
Apramycin,4TMS,isomer #118	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7347.4	Standard polar	33892256
Apramycin,4TMS,isomer #122	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4642.5	Semi standard non polar	33892256
Apramycin,4TMS,isomer #122	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4428.1	Standard non polar	33892256
Apramycin,4TMS,isomer #122	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7415.1	Standard polar	33892256
Apramycin,4TMS,isomer #126	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4655.3	Semi standard non polar	33892256
Apramycin,4TMS,isomer #126	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4463.9	Standard non polar	33892256
Apramycin,4TMS,isomer #126	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7481.2	Standard polar	33892256
Apramycin,4TMS,isomer #127	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4675.8	Semi standard non polar	33892256
Apramycin,4TMS,isomer #127	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4435.2	Standard non polar	33892256
Apramycin,4TMS,isomer #127	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7768.1	Standard polar	33892256
Apramycin,4TMS,isomer #24	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4516.3	Semi standard non polar	33892256
Apramycin,4TMS,isomer #24	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4413.6	Standard non polar	33892256
Apramycin,4TMS,isomer #24	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7784.7	Standard polar	33892256
Apramycin,4TMS,isomer #56	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4508.6	Semi standard non polar	33892256
Apramycin,4TMS,isomer #56	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4406.4	Standard non polar	33892256
Apramycin,4TMS,isomer #56	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7677.5	Standard polar	33892256
Apramycin,4TMS,isomer #81	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4542.9	Semi standard non polar	33892256
Apramycin,4TMS,isomer #81	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4385.9	Standard non polar	33892256
Apramycin,4TMS,isomer #81	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7742.9	Standard polar	33892256
Apramycin,5TMS,isomer #125	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4337.2	Semi standard non polar	33892256
Apramycin,5TMS,isomer #125	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4411.7	Standard non polar	33892256
Apramycin,5TMS,isomer #125	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7350.8	Standard polar	33892256
Apramycin,5TMS,isomer #144	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4318.2	Semi standard non polar	33892256
Apramycin,5TMS,isomer #144	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4426.3	Standard non polar	33892256
Apramycin,5TMS,isomer #144	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7291.9	Standard polar	33892256
Apramycin,5TMS,isomer #16	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4323.7	Semi standard non polar	33892256
Apramycin,5TMS,isomer #16	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4428.9	Standard non polar	33892256
Apramycin,5TMS,isomer #16	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7373.8	Standard polar	33892256
Apramycin,5TMS,isomer #162	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4430.8	Semi standard non polar	33892256
Apramycin,5TMS,isomer #162	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4484.7	Standard non polar	33892256
Apramycin,5TMS,isomer #162	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6907.4	Standard polar	33892256
Apramycin,5TMS,isomer #166	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4442.1	Semi standard non polar	33892256
Apramycin,5TMS,isomer #166	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4481.4	Standard non polar	33892256
Apramycin,5TMS,isomer #166	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6962.7	Standard polar	33892256
Apramycin,5TMS,isomer #170	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4459.3	Semi standard non polar	33892256
Apramycin,5TMS,isomer #170	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4510.5	Standard non polar	33892256
Apramycin,5TMS,isomer #170	CNC1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7030.1	Standard polar	33892256
Apramycin,5TMS,isomer #171	CN(C1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4553.4	Semi standard non polar	33892256
Apramycin,5TMS,isomer #171	CN(C1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4462.0	Standard non polar	33892256
Apramycin,5TMS,isomer #171	CN(C1C(OC2OC(CO)C(N)C(O[Si](C)(C)C)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7356.1	Standard polar	33892256
Apramycin,5TMS,isomer #203	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4344.5	Semi standard non polar	33892256
Apramycin,5TMS,isomer #203	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4406.8	Standard non polar	33892256
Apramycin,5TMS,isomer #203	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7354.9	Standard polar	33892256
Apramycin,5TMS,isomer #221	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4466.2	Semi standard non polar	33892256
Apramycin,5TMS,isomer #221	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4490.4	Standard non polar	33892256
Apramycin,5TMS,isomer #221	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6962.9	Standard polar	33892256
Apramycin,5TMS,isomer #225	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4473.9	Semi standard non polar	33892256
Apramycin,5TMS,isomer #225	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4446.8	Standard non polar	33892256
Apramycin,5TMS,isomer #225	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7035.9	Standard polar	33892256
Apramycin,5TMS,isomer #229	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4488.4	Semi standard non polar	33892256
Apramycin,5TMS,isomer #229	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4478.8	Standard non polar	33892256
Apramycin,5TMS,isomer #229	CNC1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7103.2	Standard polar	33892256
Apramycin,5TMS,isomer #230	CN(C1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4577.4	Semi standard non polar	33892256
Apramycin,5TMS,isomer #230	CN(C1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4438.4	Standard non polar	33892256
Apramycin,5TMS,isomer #230	CN(C1C(OC2OC(CO)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7419.3	Standard polar	33892256
Apramycin,5TMS,isomer #261	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4458.4	Semi standard non polar	33892256
Apramycin,5TMS,isomer #261	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4524.1	Standard non polar	33892256
Apramycin,5TMS,isomer #261	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6933.7	Standard polar	33892256
Apramycin,5TMS,isomer #265	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4471.3	Semi standard non polar	33892256
Apramycin,5TMS,isomer #265	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4477.7	Standard non polar	33892256
Apramycin,5TMS,isomer #265	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6984.8	Standard polar	33892256
Apramycin,5TMS,isomer #269	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4427.5	Semi standard non polar	33892256
Apramycin,5TMS,isomer #269	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4472.8	Standard non polar	33892256
Apramycin,5TMS,isomer #269	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7052.7	Standard polar	33892256
Apramycin,5TMS,isomer #270	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4576.3	Semi standard non polar	33892256
Apramycin,5TMS,isomer #270	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4462.3	Standard non polar	33892256
Apramycin,5TMS,isomer #270	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7376.4	Standard polar	33892256
Apramycin,5TMS,isomer #300	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4574.5	Semi standard non polar	33892256
Apramycin,5TMS,isomer #300	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4525.2	Standard non polar	33892256
Apramycin,5TMS,isomer #300	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6698.7	Standard polar	33892256
Apramycin,5TMS,isomer #305	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4598.6	Semi standard non polar	33892256
Apramycin,5TMS,isomer #305	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4567.2	Standard non polar	33892256
Apramycin,5TMS,isomer #305	CNC1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6769.8	Standard polar	33892256
Apramycin,5TMS,isomer #306	CN(C1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4653.1	Semi standard non polar	33892256
Apramycin,5TMS,isomer #306	CN(C1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4539.3	Standard non polar	33892256
Apramycin,5TMS,isomer #306	CN(C1C(OC2OC(CO)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7012.3	Standard polar	33892256
Apramycin,5TMS,isomer #307	CNC1C(OC2OC(CO)C(N([Si](C)(C)C)[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4651.6	Semi standard non polar	33892256
Apramycin,5TMS,isomer #307	CNC1C(OC2OC(CO)C(N([Si](C)(C)C)[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4544.9	Standard non polar	33892256
Apramycin,5TMS,isomer #307	CNC1C(OC2OC(CO)C(N([Si](C)(C)C)[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7064.0	Standard polar	33892256
Apramycin,5TMS,isomer #313	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4596.0	Semi standard non polar	33892256
Apramycin,5TMS,isomer #313	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4521.0	Standard non polar	33892256
Apramycin,5TMS,isomer #313	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	6830.7	Standard polar	33892256
Apramycin,5TMS,isomer #314	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4669.3	Semi standard non polar	33892256
Apramycin,5TMS,isomer #314	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4493.1	Standard non polar	33892256
Apramycin,5TMS,isomer #314	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7065.3	Standard polar	33892256
Apramycin,5TMS,isomer #315	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N([Si](C)(C)C)[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4619.6	Semi standard non polar	33892256
Apramycin,5TMS,isomer #315	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N([Si](C)(C)C)[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4489.4	Standard non polar	33892256
Apramycin,5TMS,isomer #315	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N([Si](C)(C)C)[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7136.1	Standard polar	33892256
Apramycin,5TMS,isomer #316	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(O[Si](C)(C)C)C(O)C(N)CC3N([Si](C)(C)C)[Si](C)(C)C)OC2C1O[Si](C)(C)C	4660.1	Semi standard non polar	33892256
Apramycin,5TMS,isomer #316	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(O[Si](C)(C)C)C(O)C(N)CC3N([Si](C)(C)C)[Si](C)(C)C)OC2C1O[Si](C)(C)C	4521.4	Standard non polar	33892256
Apramycin,5TMS,isomer #316	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(O[Si](C)(C)C)C(O)C(N)CC3N([Si](C)(C)C)[Si](C)(C)C)OC2C1O[Si](C)(C)C	7164.9	Standard polar	33892256
Apramycin,5TMS,isomer #321	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4685.0	Semi standard non polar	33892256
Apramycin,5TMS,isomer #321	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4532.9	Standard non polar	33892256
Apramycin,5TMS,isomer #321	CN(C1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7128.2	Standard polar	33892256
Apramycin,5TMS,isomer #323	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4644.9	Semi standard non polar	33892256
Apramycin,5TMS,isomer #323	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4589.8	Standard non polar	33892256
Apramycin,5TMS,isomer #323	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N([Si](C)(C)C)[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7202.2	Standard polar	33892256
Apramycin,5TMS,isomer #41	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4348.0	Semi standard non polar	33892256
Apramycin,5TMS,isomer #41	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4398.9	Standard non polar	33892256
Apramycin,5TMS,isomer #41	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O[Si](C)(C)C)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7439.1	Standard polar	33892256
Apramycin,5TMS,isomer #559	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N([Si](C)(C)C)[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O	4630.9	Semi standard non polar	33892256
Apramycin,5TMS,isomer #559	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N([Si](C)(C)C)[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O	4524.0	Standard non polar	33892256
Apramycin,5TMS,isomer #559	CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N([Si](C)(C)C)[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O	7163.8	Standard polar	33892256
Apramycin,5TMS,isomer #60	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4329.3	Semi standard non polar	33892256
Apramycin,5TMS,isomer #60	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4432.2	Standard non polar	33892256
Apramycin,5TMS,isomer #60	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7395.3	Standard polar	33892256
Apramycin,5TMS,isomer #78	CNC1C(OC2OC(CO[Si](C)(C)C)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4449.2	Semi standard non polar	33892256
Apramycin,5TMS,isomer #78	CNC1C(OC2OC(CO[Si](C)(C)C)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4516.9	Standard non polar	33892256
Apramycin,5TMS,isomer #78	CNC1C(OC2OC(CO[Si](C)(C)C)C(N[Si](C)(C)C)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7028.2	Standard polar	33892256
Apramycin,5TMS,isomer #82	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4461.8	Semi standard non polar	33892256
Apramycin,5TMS,isomer #82	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4466.6	Standard non polar	33892256
Apramycin,5TMS,isomer #82	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N[Si](C)(C)C)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7077.0	Standard polar	33892256
Apramycin,5TMS,isomer #86	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4460.6	Semi standard non polar	33892256
Apramycin,5TMS,isomer #86	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4501.7	Standard non polar	33892256
Apramycin,5TMS,isomer #86	CNC1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C	7142.4	Standard polar	33892256
Apramycin,5TMS,isomer #87	CN(C1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4555.7	Semi standard non polar	33892256
Apramycin,5TMS,isomer #87	CN(C1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	4467.4	Standard non polar	33892256
Apramycin,5TMS,isomer #87	CN(C1C(OC2OC(CO[Si](C)(C)C)C(N)C(O)C2O)OC2CC(N)C(OC3C(N[Si](C)(C)C)CC(N)C(O)C3O[Si](C)(C)C)OC2C1O[Si](C)(C)C)[Si](C)(C)C	7460.0	Standard polar	33892256
Apramycin,3TBDMS,isomer #151	CN(C1C(OC2OC(CO)C(N)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O)[Si](C)(C)C(C)(C)C	5304.9	Semi standard non polar	33892256
Apramycin,3TBDMS,isomer #151	CN(C1C(OC2OC(CO)C(N)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O)[Si](C)(C)C(C)(C)C	4916.7	Standard non polar	33892256
Apramycin,3TBDMS,isomer #151	CN(C1C(OC2OC(CO)C(N)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O)[Si](C)(C)C(C)(C)C	8005.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apramycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	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 - Apramycin 10V, Positive-QTOF	splash10-0006-0002090000-bfa25650476f495ecd95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apramycin 20V, Positive-QTOF	splash10-03dl-0509030000-6230105b6bdb32c22962	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apramycin 40V, Positive-QTOF	splash10-0900-7794400000-d5d47a5699917bde2d68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apramycin 10V, Negative-QTOF	splash10-000i-0002090000-1969ab527b7781276874	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apramycin 20V, Negative-QTOF	splash10-000i-3103290000-24d2bbe6e198f9833057	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apramycin 40V, Negative-QTOF	splash10-054o-9274220000-c9ae329a6ac7711f2022	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

388613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apramycin

METLIN ID

Not Available

PubChem Compound

439519

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 ]

Enzymes

Enzyme Details

1. N-acetyltransferase Eis

General function:: Not Available
Specific function:: Effector that is released into the host cell and affects host immune responses; it negatively modulates inflammation, macrophage autophagy, and cell death through redox-dependent signaling (PubMed:17259625, PubMed:21187903). Acts as an acetyltransferase. Acetylates 'Lys-55' of dual-specificity protein phosphatase 16 (DUSP16)/mitogen-activated protein kinase phosphatase-7 (MKP-7), a JNK-specific phosphatase; this leads to the inhibition of JNK-dependent autophagy, phagosome maturation, and ROS (reactive oxygen species) generation for enhanced intracellular survival of M.tuberculosis (PubMed:22547814). Inhibits Con A-mediated T-cell proliferation in vitro (PubMed:17449476). Treatment of T-cells with Eis inhibits ERK1/2, JAK pathway, and subsequent production of tumor necrosis factor-alpha (TNF-alpha) and interleukin-4 (IL-4); on the contrary, there is increased production of interferon-gamma (IFN-gamma) and interleukin-10 (IL-10), which indicates that immunity in response to Eis treatment is skewed away from a protective T(H)1 response and Eis disturbs the cross regulation of T-cells (PubMed:17449476). When expressed in M.smegmatis, enhances intracellular survival of the bacteria in host macrophages during infection (PubMed:10629183).Can also acetylate multiple amine groups of many aminoglycoside (AG) antibiotics, leading to their inactivation, and thus contributes to drug resistance (PubMed:19906990, PubMed:21628583, PubMed:24106131). Is also able to acetylate and deactivate the cyclic peptide antibiotic capreomycin, but not the other anti-tuberculous drugs isoniazid and pyrazinamide (PubMed:23233486). Acetylates kanamycin (KAN) more efficiently than amikacin (AMK), even though Eis seems to bind AMK with higher affinity (PubMed:19906990). Does not acetylate and inactivate streptomycin, apramycin and spectinomycin (PubMed:19906990, PubMed:21628583).
Gene Name:: EIS
Uniprot ID:: P9WFK7
Molecular weight:: 43803.365

Enzyme Details

2. 16S rRNA (adenine(1408)-N(1))-methyltransferase

General function:: Not Available
Specific function:: Specifically methylates the N(1) position of adenine 1408 in 16S rRNA. Confers resistance to various aminoglycosides, including kanamycin, neomycin and apramycin.
Gene Name:: KAMB
Uniprot ID:: P25920
Molecular weight:: 23663.79

Enzyme Details

3. 16S rRNA (adenine(1408)-N(1))-methyltransferase

General function:: Not Available
Specific function:: Specifically methylates the N(1) position of adenine 1408 in 16S rRNA. Confers resistance to various aminoglycosides, including kanamycin, neomycin, apramycin, ribostamycin and gentamicin. Methylates only fully assembled 30S subunits.
Gene Name:: NPMA
Uniprot ID:: A8C927
Molecular weight:: 24886.29

Showing metabocard for Apramycin (HMDB0248529)

MOL for HMDB0248529 (Apramycin)

3D MOL for HMDB0248529 (Apramycin)

3D SDF for HMDB0248529 (Apramycin)

3D-SDF for HMDB0248529 (Apramycin)

PDB for HMDB0248529 (Apramycin)

3D PDB for HMDB0248529 (Apramycin)

SMILES for HMDB0248529 (Apramycin)

INCHI for HMDB0248529 (Apramycin)

Structure for HMDB0248529 (Apramycin)

3D Structure for HMDB0248529 (Apramycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes