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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:55:05 UTC

Update Date

2021-09-26 23:17:46 UTC

HMDB ID

HMDB0259927

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xemilofiban

Description

3-[(4-carbamimidoylphenyl)carbamoyl]-N-(5-ethoxy-5-oxopent-1-yn-3-yl)propanimidic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 3-[(4-carbamimidoylphenyl)carbamoyl]-N-(5-ethoxy-5-oxopent-1-yn-3-yl)propanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xemilofiban is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xemilofiban 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


  Mrv1533004261515222D          

 26 26  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 N   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  2  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  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0259927
     RDKit          3D
Xemilofiban
 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.8221    1.4918    4.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    0.6599    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -0.3802    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052    0.0666    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.8737    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -2.0551    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -0.4197   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -1.2439   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -0.4409   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.3479    2.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1074    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.1437    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.1466    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.1669    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.1545    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -0.0655    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.3904   -0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4089   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    0.5425    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.5261   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.3765   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    0.3556   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    0.4911   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    0.1814   -2.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    0.2427   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.2553   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    2.2114    5.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -1.3750    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.0486    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    0.2955    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.1298   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.6340   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.6403   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.7186   -3.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303   -0.6120   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.5405    3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.5938    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.1881    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1512   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.5967   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.5677   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.6809    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.6360    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917    0.6230    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292   -0.6796   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    0.8375   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.1234   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.1488   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 18  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1533004261515222D          

 26 26  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 N   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  2  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  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259927

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC(NC(=O)CCC(=O)NC1=CC=C(C=C1)C(N)=N)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N4O4/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24)

> <INCHI_KEY>
ZHCINJQZDFCSEL-UHFFFAOYSA-N

> <FORMULA>
C18H22N4O4

> <MOLECULAR_WEIGHT>
358.398

> <EXACT_MASS>
358.164105204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.800927609045814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-{3-[(4-carbamimidoylphenyl)carbamoyl]propanamido}pent-4-ynoate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.349211785318604

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.98682945667445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.432532436432911

> <JCHEM_PKA_STRONGEST_BASIC>
11.451408276730698

> <JCHEM_POLAR_SURFACE_AREA>
134.37

> <JCHEM_REFRACTIVITY>
107.7578

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{3-[(4-carbamimidoylphenyl)carbamoyl]propanamido}pent-4-ynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259927
     RDKit          3D
Xemilofiban
 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.8221    1.4918    4.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    0.6599    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -0.3802    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052    0.0666    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.8737    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -2.0551    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -0.4197   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -1.2439   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -0.4409   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.3479    2.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1074    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.1437    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.1466    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.1669    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.1545    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -0.0655    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.3904   -0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4089   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    0.5425    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.5261   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.3765   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    0.3556   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    0.4911   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    0.1814   -2.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    0.2427   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.2553   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    2.2114    5.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -1.3750    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.0486    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    0.2955    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.1298   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.6340   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.6403   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.7186   -3.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303   -0.6120   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.5405    3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.5938    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.1881    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1512   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.5967   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.5677   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.6809    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.6360    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917    0.6230    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292   -0.6796   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    0.8375   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.1234   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.1488   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 18  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      28.007 -16.170   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      26.674 -18.480   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0259927
HETATM    1  C1  UNL     1      -4.822   1.492   4.833  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.575   0.660   3.993  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.269  -0.380   2.980  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.005   0.067   1.732  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.958  -0.874   0.618  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.525  -2.055   0.638  1.00  0.00           O  
HETATM    7  O2  UNL     1      -5.447  -0.420  -0.611  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.451  -1.244  -1.758  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.041  -0.441  -2.900  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.838  -0.348   2.830  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.114  -0.107   1.683  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.594   0.144   0.576  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.597  -0.147   1.752  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.076   0.167   0.380  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.435   0.155   0.379  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.023  -0.065   1.446  1.00  0.00           O  
HETATM   17  N2  UNL     1       2.092   0.390  -0.820  1.00  0.00           N  
HETATM   18  C12 UNL     1       3.515   0.409  -0.931  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.388   0.542   0.107  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.778   0.526  -0.094  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.336   0.376  -1.340  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.764   0.356  -1.582  1.00  0.00           C  
HETATM   23  N3  UNL     1       8.583   0.491  -0.618  1.00  0.00           N  
HETATM   24  N4  UNL     1       8.252   0.181  -2.896  1.00  0.00           N  
HETATM   25  C17 UNL     1       5.435   0.243  -2.386  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.082   0.255  -2.213  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.029   2.211   5.581  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.605  -1.375   3.246  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.597   1.049   1.401  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.060   0.295   2.057  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.116  -2.130  -1.628  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.447  -1.634  -2.004  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.845   0.640  -2.754  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.503  -0.719  -3.843  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.130  -0.612  -3.004  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.279  -0.540   3.748  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.210   0.594   2.458  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.277  -1.188   1.988  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.403   1.151  -0.005  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.416  -0.597  -0.371  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.513   0.568  -1.701  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.013   0.681   1.126  1.00  0.00           H  
HETATM   43  H17 UNL     1       6.411   0.636   0.774  1.00  0.00           H  
HETATM   44  H18 UNL     1       8.392   0.623   0.380  1.00  0.00           H  
HETATM   45  H19 UNL     1       8.829  -0.680  -3.134  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.100   0.837  -3.693  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.896   0.123  -3.380  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.392   0.149  -3.041  1.00  0.00           H  
CONECT    1    2    2    2   27
CONECT    2    3
CONECT    3    4   10   28
CONECT    4    5   29   30
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   31   32
CONECT    9   33   34   35
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   16   17
CONECT   17   18   41
CONECT   18   19   19   26
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   25
CONECT   22   23   23   24
CONECT   23   44
CONECT   24   45   46
CONECT   25   26   26   47
CONECT   26   48
END

HMDB0259927
     RDKit          3D
Xemilofiban
 48 48  0  0  0  0  0  0  0  0999 V2000
   -4.8221    1.4918    4.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    0.6599    3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689   -0.3802    2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052    0.0666    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.8737    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -2.0551    0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -0.4197   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -1.2439   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -0.4409   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.3479    2.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1074    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.1437    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.1466    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    0.1669    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.1545    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -0.0655    1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.3904   -0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4089   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    0.5425    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.5261   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.3765   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    0.3556   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    0.4911   -0.6178 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    0.1814   -2.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    0.2427   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.2553   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    2.2114    5.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -1.3750    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    1.0486    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    0.2955    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.1298   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.6340   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8445    0.6403   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.7186   -3.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1303   -0.6120   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.5405    3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.5938    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.1881    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1512   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -0.5967   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.5677   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    0.6809    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    0.6360    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3917    0.6230    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292   -0.6796   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997    0.8375   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.1234   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.1488   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 18  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(4-Carbamimidoylphenyl)carbamoyl]-N-(5-ethoxy-5-oxopent-1-yn-3-yl)propanimidate	Generator

Chemical Formula

C₁₈H₂₂N₄O₄

Average Molecular Weight

358.398

Monoisotopic Molecular Weight

358.164105204

IUPAC Name

ethyl 3-{3-[(4-carbamimidoylphenyl)carbamoyl]propanamido}pent-4-ynoate

Traditional Name

ethyl 3-{3-[(4-carbamimidoylphenyl)carbamoyl]propanamido}pent-4-ynoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(NC(=O)CCC(=O)NC1=CC=C(C=C1)C(N)=N)C#C

InChI Identifier

InChI=1S/C18H22N4O4/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24)

InChI Key

ZHCINJQZDFCSEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Anilide
N-arylamide
Fatty acid ester
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Acetylide
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.29	ALOGPS
logP	-0.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	11.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.76 m³·mol⁻¹	ChemAxon
Polarizability	37.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	185.125	32859911
AllCCS	[M+H-H2O]+	182.654	32859911
AllCCS	[M+Na]+	188.049	32859911
AllCCS	[M+NH4]+	187.399	32859911
AllCCS	[M-H]-	183.589	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	184.794	32859911
DeepCCS	[M+H]+	182.092	30932474
DeepCCS	[M-H]-	179.734	30932474
DeepCCS	[M-2H]-	213.973	30932474
DeepCCS	[M+Na]+	189.838	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.97 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5341 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	778.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	233.3 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	295.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	540.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	614.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	68.0 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	681.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	508.7 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	228.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xemilofiban	CCOC(=O)CC(NC(=O)CCC(=O)NC1=CC=C(C=C1)C(N)=N)C#C	4567.8	Standard polar	33892256
Xemilofiban	CCOC(=O)CC(NC(=O)CCC(=O)NC1=CC=C(C=C1)C(N)=N)C#C	3127.2	Standard non polar	33892256
Xemilofiban	CCOC(=O)CC(NC(=O)CCC(=O)NC1=CC=C(C=C1)C(N)=N)C#C	3580.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xemilofiban,1TMS,isomer #1	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C)C=C1	3611.6	Semi standard non polar	33892256
Xemilofiban,1TMS,isomer #1	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C)C=C1	2991.8	Standard non polar	33892256
Xemilofiban,1TMS,isomer #1	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C)C=C1	5199.0	Standard polar	33892256
Xemilofiban,1TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	3478.0	Semi standard non polar	33892256
Xemilofiban,1TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	2792.5	Standard non polar	33892256
Xemilofiban,1TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	5348.4	Standard polar	33892256
Xemilofiban,1TMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	3321.5	Semi standard non polar	33892256
Xemilofiban,1TMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	2815.6	Standard non polar	33892256
Xemilofiban,1TMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C	5238.4	Standard polar	33892256
Xemilofiban,1TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C)C=C1	3476.7	Semi standard non polar	33892256
Xemilofiban,1TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C)C=C1	2977.9	Standard non polar	33892256
Xemilofiban,1TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C)C=C1	5363.7	Standard polar	33892256
Xemilofiban,2TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3577.8	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	2910.1	Standard non polar	33892256
Xemilofiban,2TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4734.2	Standard polar	33892256
Xemilofiban,2TMS,isomer #2	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3401.5	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #2	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	2916.7	Standard non polar	33892256
Xemilofiban,2TMS,isomer #2	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4649.1	Standard polar	33892256
Xemilofiban,2TMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	3495.4	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	3020.2	Standard non polar	33892256
Xemilofiban,2TMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1	4822.8	Standard polar	33892256
Xemilofiban,2TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3639.1	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3075.2	Standard non polar	33892256
Xemilofiban,2TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4885.7	Standard polar	33892256
Xemilofiban,2TMS,isomer #5	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)[Si](C)(C)C	3254.2	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #5	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)[Si](C)(C)C	2744.9	Standard non polar	33892256
Xemilofiban,2TMS,isomer #5	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C)[Si](C)(C)C	4868.5	Standard polar	33892256
Xemilofiban,2TMS,isomer #6	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	3442.8	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #6	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	2872.3	Standard non polar	33892256
Xemilofiban,2TMS,isomer #6	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	5101.8	Standard polar	33892256
Xemilofiban,2TMS,isomer #7	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	3294.6	Semi standard non polar	33892256
Xemilofiban,2TMS,isomer #7	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	2875.1	Standard non polar	33892256
Xemilofiban,2TMS,isomer #7	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C	5026.4	Standard polar	33892256
Xemilofiban,3TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3365.1	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2860.9	Standard non polar	33892256
Xemilofiban,3TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4247.6	Standard polar	33892256
Xemilofiban,3TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3469.1	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	2934.7	Standard non polar	33892256
Xemilofiban,3TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4414.9	Standard polar	33892256
Xemilofiban,3TMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3557.7	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3007.1	Standard non polar	33892256
Xemilofiban,3TMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4485.0	Standard polar	33892256
Xemilofiban,3TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	3309.1	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	2915.9	Standard non polar	33892256
Xemilofiban,3TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C	4345.4	Standard polar	33892256
Xemilofiban,3TMS,isomer #5	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3392.2	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #5	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2991.5	Standard non polar	33892256
Xemilofiban,3TMS,isomer #5	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4416.2	Standard polar	33892256
Xemilofiban,3TMS,isomer #6	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3491.9	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #6	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3098.9	Standard non polar	33892256
Xemilofiban,3TMS,isomer #6	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4411.6	Standard polar	33892256
Xemilofiban,3TMS,isomer #7	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3220.4	Semi standard non polar	33892256
Xemilofiban,3TMS,isomer #7	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2826.5	Standard non polar	33892256
Xemilofiban,3TMS,isomer #7	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4765.7	Standard polar	33892256
Xemilofiban,4TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3264.5	Semi standard non polar	33892256
Xemilofiban,4TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2878.2	Standard non polar	33892256
Xemilofiban,4TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4018.6	Standard polar	33892256
Xemilofiban,4TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3354.7	Semi standard non polar	33892256
Xemilofiban,4TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2940.9	Standard non polar	33892256
Xemilofiban,4TMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4056.5	Standard polar	33892256
Xemilofiban,4TMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3470.4	Semi standard non polar	33892256
Xemilofiban,4TMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3027.4	Standard non polar	33892256
Xemilofiban,4TMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4060.3	Standard polar	33892256
Xemilofiban,4TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3325.9	Semi standard non polar	33892256
Xemilofiban,4TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3012.7	Standard non polar	33892256
Xemilofiban,4TMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3995.3	Standard polar	33892256
Xemilofiban,5TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3297.7	Semi standard non polar	33892256
Xemilofiban,5TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	2981.2	Standard non polar	33892256
Xemilofiban,5TMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	3682.3	Standard polar	33892256
Xemilofiban,1TBDMS,isomer #1	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1	3854.2	Semi standard non polar	33892256
Xemilofiban,1TBDMS,isomer #1	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1	3174.2	Standard non polar	33892256
Xemilofiban,1TBDMS,isomer #1	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1	5007.5	Standard polar	33892256
Xemilofiban,1TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	3742.6	Semi standard non polar	33892256
Xemilofiban,1TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	2984.9	Standard non polar	33892256
Xemilofiban,1TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	5211.4	Standard polar	33892256
Xemilofiban,1TBDMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	3566.0	Semi standard non polar	33892256
Xemilofiban,1TBDMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	3014.2	Standard non polar	33892256
Xemilofiban,1TBDMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C	5132.7	Standard polar	33892256
Xemilofiban,1TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1	3719.0	Semi standard non polar	33892256
Xemilofiban,1TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1	3165.9	Standard non polar	33892256
Xemilofiban,1TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1	5248.6	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4057.7	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3255.4	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4571.2	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #2	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3868.3	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #2	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3261.2	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #2	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4524.7	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3957.7	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3372.5	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #3	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4643.4	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4068.2	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3395.8	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4701.6	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #5	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3685.9	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #5	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.2	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #5	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4755.0	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #6	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3946.8	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #6	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3218.1	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #6	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4980.7	Standard polar	33892256
Xemilofiban,2TBDMS,isomer #7	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3765.1	Semi standard non polar	33892256
Xemilofiban,2TBDMS,isomer #7	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3220.1	Standard non polar	33892256
Xemilofiban,2TBDMS,isomer #7	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4927.0	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3981.6	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.8	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4237.3	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4123.4	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3397.9	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4366.8	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4224.5	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3469.1	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4385.5	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3959.6	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3388.1	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4324.0	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #5	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4053.1	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #5	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3450.2	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #5	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4340.3	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #6	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4167.3	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #6	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3583.1	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #6	C#CC(CC(=O)OCC)NC(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4355.9	Standard polar	33892256
Xemilofiban,3TBDMS,isomer #7	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3909.5	Semi standard non polar	33892256
Xemilofiban,3TBDMS,isomer #7	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3288.4	Standard non polar	33892256
Xemilofiban,3TBDMS,isomer #7	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4719.4	Standard polar	33892256
Xemilofiban,4TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4094.5	Semi standard non polar	33892256
Xemilofiban,4TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3472.9	Standard non polar	33892256
Xemilofiban,4TBDMS,isomer #1	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4113.2	Standard polar	33892256
Xemilofiban,4TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4187.5	Semi standard non polar	33892256
Xemilofiban,4TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3531.5	Standard non polar	33892256
Xemilofiban,4TBDMS,isomer #2	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)N(C1=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4064.0	Standard polar	33892256
Xemilofiban,4TBDMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4324.1	Semi standard non polar	33892256
Xemilofiban,4TBDMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3645.2	Standard non polar	33892256
Xemilofiban,4TBDMS,isomer #3	C#CC(CC(=O)OCC)N(C(=O)CCC(=O)NC1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4123.7	Standard polar	33892256
Xemilofiban,4TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4184.1	Semi standard non polar	33892256
Xemilofiban,4TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3608.6	Standard non polar	33892256
Xemilofiban,4TBDMS,isomer #4	C#CC(CC(=O)OCC)NC(=O)CCC(=O)N(C1=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4076.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xemilofiban GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-4692000000-b6b04322aef118f6af91	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xemilofiban GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

8536487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10361038

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Xemilofiban (HMDB0259927)

MOL for HMDB0259927 (Xemilofiban)

3D MOL for HMDB0259927 (Xemilofiban)

3D SDF for HMDB0259927 (Xemilofiban)

3D-SDF for HMDB0259927 (Xemilofiban)

PDB for HMDB0259927 (Xemilofiban)

3D PDB for HMDB0259927 (Xemilofiban)

SMILES for HMDB0259927 (Xemilofiban)

INCHI for HMDB0259927 (Xemilofiban)

Structure for HMDB0259927 (Xemilofiban)

3D Structure for HMDB0259927 (Xemilofiban)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra