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Showing metabocard for benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone (HMDB0259963)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:58:29 UTC
Update Date2022-11-23 21:48:33 UTC
HMDB IDHMDB0259963
Secondary Accession NumbersNone
Metabolite Identification
Common Namebenzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone
Description2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-4-methoxy-4-oxobutylidene)amino]-N-{1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-5-methoxy-5-oxopentanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-4-methoxy-4-oxobutylidene)amino]-N-{1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-5-methoxy-5-oxopentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzyloxycarbonyl-asp(ome)-glu(ome)-val-asp(ome)-fluoromethylketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)


  Mrv1652309122100582D          

 47 47  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)

HMDB0259963
     RDKit          3D
Z-Devd-fmk
 88 88  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)


  Mrv1652309122100582D          

 47 47  0  0  0  0            999 V2000
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  4 18  1  0  0  0  0
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 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259963

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)

> <INCHI_KEY>
GBJVAVGBSGRRKN-UHFFFAOYSA-N

> <FORMULA>
C30H41FN4O12

> <MOLECULAR_WEIGHT>
668.672

> <EXACT_MASS>
668.270500939

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66912096825527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(methyl carboxy)propanamido)-4-(methyl carboxy)butanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.0662146646666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.205352076428008

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626205690536908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5904913855907874

> <JCHEM_POLAR_SURFACE_AREA>
221.59999999999994

> <JCHEM_REFRACTIVITY>
157.79479999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(methyl carboxy)propanamido)-4-(methyl carboxy)butanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)

HMDB0259963
     RDKit          3D
Z-Devd-fmk
 88 88  0  0  0  0  0  0  0  0999 V2000
    0.8130   -4.7417   -4.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -3.7372   -3.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -4.0998   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -5.3348   -2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -3.1384   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -1.7325   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.7662   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -1.1466   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.2281   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.9352   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.5845    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.3664    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -1.6395    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376   -1.1014    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -2.5368    3.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950   -2.7264    4.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    0.5179    0.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    0.5075   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -0.4781   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7513    1.5577   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    1.3791   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462    2.5954   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0941    2.5416   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9041    3.6748   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3523    4.8810   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    4.9102   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2108    3.7827   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.8346    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -1.7192    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1583   -0.0077    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.3431    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    0.7972   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    0.1973    1.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.6029    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -0.6516   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -0.3931   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604   -0.6167   -0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    0.0961   -2.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9865    0.3520   -3.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    1.2272    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.1250    2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368    1.9740    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587    2.2557   -0.3139 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.8845    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    2.3367    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.7061    3.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.8224   -5.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -4.5089   -5.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -5.7648   -4.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -3.5289   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -3.1666   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.6740   -2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.3936   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2592   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -2.0876    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -1.3671   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -2.3324    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -0.8601    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9296   -3.3683    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561   -1.7170    4.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750   -3.1164    5.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    1.3450    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5005    0.5677   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6860    1.1253   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5268    1.6009   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9413    3.6448   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5736    5.8514   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    3.8441   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.8630   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.0298    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -0.1855    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    1.2871   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -1.4756    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -0.9972   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    1.4691   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -0.0384   -2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604   -0.0361   -4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0257    2.9455    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9153    1.4244    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    0.5579    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.4974    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    2.8122    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    2.7985    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.3922    3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.3523    3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.0446    4.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 81  1  0
 45 82  1  0
 46 83  1  0
 46 84  1  0
 46 85  1  0
 47 86  1  0
 47 87  1  0
 47 88  1  0
M  END
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PDB for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      17.338 -20.790   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      17.338 -25.410   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.006 -26.180   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      26.674 -26.180   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      25.340 -20.790   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      29.341 -21.560   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END
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3D PDB for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)

COMPND    HMDB0259963
HETATM    1  C1  UNL     1       0.813  -4.742  -4.923  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.554  -3.737  -3.943  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.522  -4.100  -2.603  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.734  -5.335  -2.351  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.259  -3.138  -1.494  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.108  -1.733  -1.965  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.186  -0.766  -0.826  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.417  -1.147  -0.161  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.463  -0.228  -0.071  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.358   0.935  -0.551  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.741  -0.585   0.598  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.565  -1.366   1.867  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.883  -1.639   2.471  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.938  -1.101   2.068  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.057  -2.537   3.554  1.00  0.00           O  
HETATM   16  C10 UNL     1      -6.395  -2.726   4.063  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.643   0.518   0.645  1.00  0.00           N  
HETATM   18  C11 UNL     1      -5.832   0.507  -0.139  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.088  -0.478  -0.874  1.00  0.00           O  
HETATM   20  O7  UNL     1      -6.751   1.558  -0.132  1.00  0.00           O  
HETATM   21  C12 UNL     1      -7.912   1.379  -0.961  1.00  0.00           C  
HETATM   22  C13 UNL     1      -8.746   2.595  -0.835  1.00  0.00           C  
HETATM   23  C14 UNL     1     -10.094   2.542  -1.132  1.00  0.00           C  
HETATM   24  C15 UNL     1     -10.904   3.675  -1.032  1.00  0.00           C  
HETATM   25  C16 UNL     1     -10.352   4.881  -0.628  1.00  0.00           C  
HETATM   26  C17 UNL     1      -9.000   4.910  -0.337  1.00  0.00           C  
HETATM   27  C18 UNL     1      -8.211   3.783  -0.440  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.947  -0.835   0.124  1.00  0.00           C  
HETATM   29  O8  UNL     1       0.994  -1.719   1.007  1.00  0.00           O  
HETATM   30  N3  UNL     1       2.037   0.098   0.085  1.00  0.00           N  
HETATM   31  C20 UNL     1       3.158  -0.008   1.029  1.00  0.00           C  
HETATM   32  C21 UNL     1       4.425   0.343   0.378  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.400   0.797  -0.814  1.00  0.00           O  
HETATM   34  N4  UNL     1       5.653   0.197   1.020  1.00  0.00           N  
HETATM   35  C22 UNL     1       6.892   0.603   0.317  1.00  0.00           C  
HETATM   36  C23 UNL     1       7.466  -0.652  -0.347  1.00  0.00           C  
HETATM   37  C24 UNL     1       8.725  -0.393  -1.072  1.00  0.00           C  
HETATM   38  O10 UNL     1       9.860  -0.617  -0.512  1.00  0.00           O  
HETATM   39  O11 UNL     1       8.757   0.096  -2.369  1.00  0.00           O  
HETATM   40  C25 UNL     1       9.986   0.352  -3.055  1.00  0.00           C  
HETATM   41  C26 UNL     1       7.797   1.227   1.280  1.00  0.00           C  
HETATM   42  O12 UNL     1       7.495   1.125   2.493  1.00  0.00           O  
HETATM   43  C27 UNL     1       9.037   1.974   1.004  1.00  0.00           C  
HETATM   44  F1  UNL     1       9.259   2.256  -0.314  1.00  0.00           F  
HETATM   45  C28 UNL     1       2.856   0.884   2.232  1.00  0.00           C  
HETATM   46  C29 UNL     1       2.708   2.337   1.858  1.00  0.00           C  
HETATM   47  C30 UNL     1       3.768   0.706   3.391  1.00  0.00           C  
HETATM   48  H1  UNL     1       1.902  -4.822  -5.107  1.00  0.00           H  
HETATM   49  H2  UNL     1       0.292  -4.509  -5.868  1.00  0.00           H  
HETATM   50  H3  UNL     1       0.513  -5.765  -4.555  1.00  0.00           H  
HETATM   51  H4  UNL     1      -0.589  -3.529  -0.939  1.00  0.00           H  
HETATM   52  H5  UNL     1       1.132  -3.167  -0.776  1.00  0.00           H  
HETATM   53  H6  UNL     1      -0.661  -1.674  -2.752  1.00  0.00           H  
HETATM   54  H7  UNL     1       1.071  -1.394  -2.440  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.256   0.259  -1.294  1.00  0.00           H  
HETATM   56  H9  UNL     1      -1.497  -2.088   0.234  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.187  -1.367  -0.131  1.00  0.00           H  
HETATM   58  H11 UNL     1      -3.059  -2.332   1.576  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.926  -0.860   2.605  1.00  0.00           H  
HETATM   60  H13 UNL     1      -6.930  -3.368   3.340  1.00  0.00           H  
HETATM   61  H14 UNL     1      -6.856  -1.717   4.029  1.00  0.00           H  
HETATM   62  H15 UNL     1      -6.375  -3.116   5.081  1.00  0.00           H  
HETATM   63  H16 UNL     1      -4.449   1.345   1.245  1.00  0.00           H  
HETATM   64  H17 UNL     1      -8.500   0.568  -0.445  1.00  0.00           H  
HETATM   65  H18 UNL     1      -7.686   1.125  -1.990  1.00  0.00           H  
HETATM   66  H19 UNL     1     -10.527   1.601  -1.446  1.00  0.00           H  
HETATM   67  H20 UNL     1     -11.941   3.645  -1.254  1.00  0.00           H  
HETATM   68  H21 UNL     1     -10.924   5.795  -0.529  1.00  0.00           H  
HETATM   69  H22 UNL     1      -8.574   5.851  -0.026  1.00  0.00           H  
HETATM   70  H23 UNL     1      -7.155   3.844  -0.203  1.00  0.00           H  
HETATM   71  H24 UNL     1       2.064   0.863  -0.601  1.00  0.00           H  
HETATM   72  H25 UNL     1       3.168  -1.030   1.415  1.00  0.00           H  
HETATM   73  H26 UNL     1       5.795  -0.186   1.978  1.00  0.00           H  
HETATM   74  H27 UNL     1       6.587   1.287  -0.492  1.00  0.00           H  
HETATM   75  H28 UNL     1       7.629  -1.476   0.366  1.00  0.00           H  
HETATM   76  H29 UNL     1       6.691  -0.997  -1.094  1.00  0.00           H  
HETATM   77  H30 UNL     1      10.076   1.469  -3.137  1.00  0.00           H  
HETATM   78  H31 UNL     1      10.864  -0.038  -2.509  1.00  0.00           H  
HETATM   79  H32 UNL     1       9.960  -0.036  -4.091  1.00  0.00           H  
HETATM   80  H33 UNL     1       9.026   2.945   1.554  1.00  0.00           H  
HETATM   81  H34 UNL     1       9.915   1.424   1.436  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.840   0.558   2.569  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.101   2.497   0.967  1.00  0.00           H  
HETATM   84  H37 UNL     1       2.157   2.812   2.726  1.00  0.00           H  
HETATM   85  H38 UNL     1       3.720   2.799   1.796  1.00  0.00           H  
HETATM   86  H39 UNL     1       4.645   1.392   3.293  1.00  0.00           H  
HETATM   87  H40 UNL     1       4.053  -0.352   3.551  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.215   1.045   4.312  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   28   55
CONECT    8    9   56
CONECT    9   10   10   11
CONECT   11   12   17   57
CONECT   12   13   58   59
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   60   61   62
CONECT   17   18   63
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   64   65
CONECT   22   23   23   27
CONECT   23   24   66
CONECT   24   25   25   67
CONECT   25   26   68
CONECT   26   27   27   69
CONECT   27   70
CONECT   28   29   29   30
CONECT   30   31   71
CONECT   31   32   45   72
CONECT   32   33   33   34
CONECT   34   35   73
CONECT   35   36   41   74
CONECT   36   37   75   76
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   77   78   79
CONECT   41   42   42   43
CONECT   43   44   80   81
CONECT   45   46   47   82
CONECT   46   83   84   85
CONECT   47   86   87   88
END
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SMILES for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)

COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF
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INCHI for HMDB0259963 (benzyloxycarbonyl-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-fluoromethylketone)

InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(2-{[(benzyloxy)(hydroxy)methylidene]amino}-1-hydroxy-4-methoxy-4-oxobutylidene)amino]-N-{1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)-C-hydroxycarbonimidoyl]-2-methylpropyl}-5-methoxy-5-oxopentanimidateGenerator
Chemical FormulaC30H41FN4O12
Average Molecular Weight668.672
Monoisotopic Molecular Weight668.270500939
IUPAC Namemethyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(methyl carboxy)propanamido)-4-(methyl carboxy)butanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoate
Traditional Namemethyl 3-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(methyl carboxy)propanamido)-4-(methyl carboxy)butanamido]-3-methylbutanamido}-5-fluoro-4-oxopentanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF
InChI Identifier
InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)
InChI KeyGBJVAVGBSGRRKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Glutamic acid or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Benzyloxycarbonyl
  • Tricarboxylic acid or derivatives
  • Gamma-keto acid
  • Fatty acid ester
  • Fatty acid methyl ester
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Fatty acyl
  • Monocyclic benzene moiety
  • Keto acid
  • Alpha-haloketone
  • Carbamic acid ester
  • Methyl ester
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Ketone
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Carbonyl group
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.03ALOGPS
logP0.066ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.63ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area221.6 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity157.79 m³·mol⁻¹ChemAxon
Polarizability65.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+250.5232859911
AllCCS[M+H-H2O]+250.04232859911
AllCCS[M+Na]+251.02632859911
AllCCS[M+NH4]+250.9232859911
AllCCS[M-H]-239.63432859911
AllCCS[M+Na-2H]-243.11532859911
AllCCS[M+HCOO]-247.0432859911
DeepCCS[M+H]+238.90130932474
DeepCCS[M-H]-237.03330932474
DeepCCS[M-2H]-270.27330932474
DeepCCS[M+Na]+244.50730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Z-Devd-fmkCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF5844.9Standard polar33892256
Z-Devd-fmkCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF3083.5Standard non polar33892256
Z-Devd-fmkCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF4408.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Z-Devd-fmk,1TMS,isomer #1COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C4397.9Semi standard non polar33892256
Z-Devd-fmk,1TMS,isomer #1COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C4040.4Standard non polar33892256
Z-Devd-fmk,1TMS,isomer #1COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C6788.5Standard polar33892256
Z-Devd-fmk,1TMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C4403.1Semi standard non polar33892256
Z-Devd-fmk,1TMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C4036.1Standard non polar33892256
Z-Devd-fmk,1TMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C6736.2Standard polar33892256
Z-Devd-fmk,1TMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4220.0Semi standard non polar33892256
Z-Devd-fmk,1TMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4070.9Standard non polar33892256
Z-Devd-fmk,1TMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6536.6Standard polar33892256
Z-Devd-fmk,1TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C4233.2Semi standard non polar33892256
Z-Devd-fmk,1TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C4058.9Standard non polar33892256
Z-Devd-fmk,1TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C6589.6Standard polar33892256
Z-Devd-fmk,1TMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C4213.0Semi standard non polar33892256
Z-Devd-fmk,1TMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C4072.2Standard non polar33892256
Z-Devd-fmk,1TMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C6515.8Standard polar33892256
Z-Devd-fmk,1TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C4248.0Semi standard non polar33892256
Z-Devd-fmk,1TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C4053.3Standard non polar33892256
Z-Devd-fmk,1TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C6567.5Standard polar33892256
Z-Devd-fmk,2TMS,isomer #1COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4270.6Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #1COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4035.6Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #1COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6311.8Standard polar33892256
Z-Devd-fmk,2TMS,isomer #10COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4104.1Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #10COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4091.3Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #10COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6095.7Standard polar33892256
Z-Devd-fmk,2TMS,isomer #11COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4116.7Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #11COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4083.4Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #11COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C6122.1Standard polar33892256
Z-Devd-fmk,2TMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C4131.7Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C4103.8Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C6072.2Standard polar33892256
Z-Devd-fmk,2TMS,isomer #13COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C4112.3Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #13COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C4071.3Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #13COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C6138.3Standard polar33892256
Z-Devd-fmk,2TMS,isomer #14COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C4109.8Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #14COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C4085.1Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #14COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C6071.5Standard polar33892256
Z-Devd-fmk,2TMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C4269.5Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C4003.8Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C6359.3Standard polar33892256
Z-Devd-fmk,2TMS,isomer #3COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4276.7Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #3COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4034.2Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #3COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C6282.6Standard polar33892256
Z-Devd-fmk,2TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4315.2Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C3944.7Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C6316.7Standard polar33892256
Z-Devd-fmk,2TMS,isomer #5COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4256.8Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #5COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4035.3Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #5COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6266.2Standard polar33892256
Z-Devd-fmk,2TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C4261.3Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C4005.6Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C6310.2Standard polar33892256
Z-Devd-fmk,2TMS,isomer #7COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4268.7Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #7COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4042.2Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #7COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C6242.8Standard polar33892256
Z-Devd-fmk,2TMS,isomer #8COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4272.0Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #8COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C3950.8Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #8COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C6301.1Standard polar33892256
Z-Devd-fmk,2TMS,isomer #9COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4124.5Semi standard non polar33892256
Z-Devd-fmk,2TMS,isomer #9COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4112.3Standard non polar33892256
Z-Devd-fmk,2TMS,isomer #9COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C6043.4Standard polar33892256
Z-Devd-fmk,3TMS,isomer #1COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4220.5Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #1COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4049.4Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #1COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5864.5Standard polar33892256
Z-Devd-fmk,3TMS,isomer #10COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4204.3Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #10COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4051.9Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #10COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5852.9Standard polar33892256
Z-Devd-fmk,3TMS,isomer #11COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4170.3Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #11COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C3952.6Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #11COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C5913.8Standard polar33892256
Z-Devd-fmk,3TMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C4197.2Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3968.0Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C5855.4Standard polar33892256
Z-Devd-fmk,3TMS,isomer #13COC(=O)CCC(C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4055.9Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #13COC(=O)CCC(C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4136.7Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #13COC(=O)CCC(C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5657.5Standard polar33892256
Z-Devd-fmk,3TMS,isomer #14COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4068.4Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #14COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4137.7Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #14COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5671.0Standard polar33892256
Z-Devd-fmk,3TMS,isomer #15COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4052.9Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #15COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4113.1Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #15COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5720.4Standard polar33892256
Z-Devd-fmk,3TMS,isomer #16COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C4063.3Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #16COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C4123.5Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #16COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C)C(C)C)[Si](C)(C)C5680.1Standard polar33892256
Z-Devd-fmk,3TMS,isomer #2COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4200.7Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #2COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C3971.6Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #2COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5885.8Standard polar33892256
Z-Devd-fmk,3TMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4206.8Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4013.3Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5939.0Standard polar33892256
Z-Devd-fmk,3TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4214.8Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C4027.8Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C5889.6Standard polar33892256
Z-Devd-fmk,3TMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C4210.3Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C3934.7Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C5921.7Standard polar33892256
Z-Devd-fmk,3TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C4224.0Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C3956.2Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C5853.6Standard polar33892256
Z-Devd-fmk,3TMS,isomer #7COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4201.0Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #7COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4076.6Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #7COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5829.8Standard polar33892256
Z-Devd-fmk,3TMS,isomer #8COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C4156.6Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #8COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C3991.2Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #8COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C)[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C5880.7Standard polar33892256
Z-Devd-fmk,3TMS,isomer #9COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4181.5Semi standard non polar33892256
Z-Devd-fmk,3TMS,isomer #9COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4028.7Standard non polar33892256
Z-Devd-fmk,3TMS,isomer #9COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5894.7Standard polar33892256
Z-Devd-fmk,1TBDMS,isomer #1COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C4607.4Semi standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #1COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C4194.6Standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #1COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C6706.2Standard polar33892256
Z-Devd-fmk,1TBDMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C4592.3Semi standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C4200.4Standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C6656.3Standard polar33892256
Z-Devd-fmk,1TBDMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4440.4Semi standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4231.2Standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #3COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6440.3Standard polar33892256
Z-Devd-fmk,1TBDMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C4471.3Semi standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C4217.7Standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C6486.4Standard polar33892256
Z-Devd-fmk,1TBDMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C4441.8Semi standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C4225.5Standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #5COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C6423.7Standard polar33892256
Z-Devd-fmk,1TBDMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C4451.8Semi standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C4212.8Standard non polar33892256
Z-Devd-fmk,1TBDMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C6475.8Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #1COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4687.3Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #1COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4320.5Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #1COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6222.0Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #10COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4511.9Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #10COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4392.5Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #10COC(=O)CCC(C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6010.5Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #11COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4516.5Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #11COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4393.4Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #11COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)N(C(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C6034.0Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C4535.0Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C4399.4Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #12COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C5985.0Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #13COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C4528.4Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #13COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C4373.5Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #13COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C6043.0Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #14COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4519.4Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #14COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4390.8Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #14COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)N(C(CC(=O)OC)C(=O)CF)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C6001.2Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C4698.5Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C4292.0Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #2COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C6256.1Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #3COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4679.5Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #3COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4320.0Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #3COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C6194.6Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C4693.5Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C4240.7Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #4COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)=C(CF)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C6218.1Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #5COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4629.4Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #5COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4346.7Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #5COC(=O)CCC(C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C6167.3Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C4647.1Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C4321.5Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #6COC(=O)CCC(NC(=O)C(CC(=O)OC)N(C(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C6199.6Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #7COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4632.1Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #7COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C4350.8Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #7COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)N(C(C(=O)NC(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C6146.2Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #8COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C4645.3Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #8COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C4318.8Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #8COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)NC(C(=O)N(C(CC(=O)OC)C(=CF)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C6204.0Standard polar33892256
Z-Devd-fmk,2TBDMS,isomer #9COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4513.3Semi standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #9COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C4413.5Standard non polar33892256
Z-Devd-fmk,2TBDMS,isomer #9COC(=O)CCC(C(=O)N(C(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C5972.5Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28553719
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73325061
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]