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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:57:30 UTC

Update Date

2021-09-26 23:15:17 UTC

HMDB ID

HMDB0258414

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Description

7-{[4-carboxy-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)but-2-en-1-ylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on 7-{[4-carboxy-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)but-2-en-1-ylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6r,7r)-7-((z)-2-(2-aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121582D          

 27 29  0  0  0  0            999 V2000
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    5.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    5.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.8136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    3.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    2.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0258414
     RDKit          3D
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1...
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.3517   -2.8405   -1.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -2.7931   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.7545   -0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.8626   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.6482   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    0.5534   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.0000   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.7877    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.9567    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    2.2889    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7731   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.9646   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.3107   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.1405    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.9481    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.4738    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.8692    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.7495    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.7128    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.7838    2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    0.5963    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.6687   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.6851   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.2873   -2.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.9861   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -3.1345   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -4.0764   -0.7904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -2.1791   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749   -3.4871   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.3906   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    0.2550   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    1.7087   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    2.8869    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.2856   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.8969    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    1.3065    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    0.5807   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.0336   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.7289   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.0441   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -3.5418   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25 14  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
M  END


  Mrv1652309112121582D          

 27 29  0  0  0  0            999 V2000
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    5.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    5.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.8136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    3.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    2.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258414

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=CS1)C(=CCC(O)=O)C(=O)NC1C2SCC=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)

> <INCHI_KEY>
UNJFKXSSGBWRBZ-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O6S2

> <MOLECULAR_WEIGHT>
410.42

> <EXACT_MASS>
410.035476535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40480634630215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.4101393504195108

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6806211380937692

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.986654169603513

> <JCHEM_PKA_STRONGEST_BASIC>
4.686028565208696

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
97.0238

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258414
     RDKit          3D
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1...
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.3517   -2.8405   -1.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -2.7931   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.7545   -0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.8626   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.6482   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    0.5534   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.0000   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.7877    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.9567    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    2.2889    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7731   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.9646   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.3107   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.1405    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.9481    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.4738    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.8692    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.7495    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.7128    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.7838    2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    0.5963    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.6687   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.6851   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.2873   -2.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.9861   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -3.1345   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -4.0764   -0.7904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -2.1791   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749   -3.4871   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.3906   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    0.2550   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    1.7087   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    2.8869    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.2856   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.8969    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    1.3065    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    0.5807   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.0336   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.7289   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.0441   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -3.5418   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25 14  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.823   3.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.823   1.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.489   1.052   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.156   1.822   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.156   3.362   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       4.489   4.132   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.616   3.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.616   1.822   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.527   0.733   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.527   4.451   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.961   4.052   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.360   2.565   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.050   5.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.651   6.629   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.740   7.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.342   9.205   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.431  10.294   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.854   9.604   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.537   4.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.089   3.305   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      -5.627   3.385   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -6.026   4.873   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.734   5.712   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -7.463   5.425   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.489  -0.488   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.823  -1.258   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.156  -1.258   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22                                                            
CONECT   25    3   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258414
HETATM    1  N1  UNL     1      -6.352  -2.841  -1.125  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.915  -2.793  -0.917  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.143  -1.754  -0.781  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.864  -1.863  -0.601  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.007  -0.648  -0.453  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.522   0.553  -0.537  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.903   1.000  -0.771  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.376   1.788   0.428  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.614   1.957   1.395  1.00  0.00           O  
HETATM   10  O2  UNL     1      -5.658   2.289   0.384  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.584  -0.773  -0.208  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.117  -1.965  -0.130  1.00  0.00           O  
HETATM   13  N3  UNL     1       0.302   0.311  -0.053  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.712   0.140   0.190  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.271   0.948   1.307  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.888   1.474   2.380  1.00  0.00           O  
HETATM   17  N4  UNL     1       3.494   0.869   0.604  1.00  0.00           N  
HETATM   18  C10 UNL     1       4.886   0.750   0.572  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.577   0.713   1.878  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.963   0.784   2.972  1.00  0.00           O  
HETATM   21  O6  UNL     1       6.959   0.596   1.958  1.00  0.00           O  
HETATM   22  C12 UNL     1       5.615   0.669  -0.521  1.00  0.00           C  
HETATM   23  C13 UNL     1       5.153   0.685  -1.900  1.00  0.00           C  
HETATM   24  S1  UNL     1       3.424   0.287  -2.037  1.00  0.00           S  
HETATM   25  C14 UNL     1       2.654   0.986  -0.585  1.00  0.00           C  
HETATM   26  C15 UNL     1      -2.359  -3.135  -0.560  1.00  0.00           C  
HETATM   27  S2  UNL     1      -3.807  -4.076  -0.790  1.00  0.00           S  
HETATM   28  H1  UNL     1      -6.911  -2.179  -0.550  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.775  -3.487  -1.797  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.781   1.391  -0.409  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.635   0.255  -1.000  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.921   1.709  -1.674  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.991   2.887   1.149  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.007   1.286  -0.104  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.045  -0.897   0.247  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.555   1.307   2.357  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.671   0.581  -0.391  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.734  -0.034  -2.544  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.297   1.729  -2.290  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.398   2.044  -0.729  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.355  -3.542  -0.428  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3   27
CONECT    3    4
CONECT    4    5   26   26
CONECT    5    6    6   11
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   10   33
CONECT   11   12   12   13
CONECT   13   14   34
CONECT   14   15   25   35
CONECT   15   16   16   17
CONECT   17   18   25
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   36
CONECT   22   23   37
CONECT   23   24   38   39
CONECT   24   25
CONECT   25   40
CONECT   26   27   41
END

HMDB0258414
     RDKit          3D
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1...
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.3517   -2.8405   -1.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -2.7931   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.7545   -0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.8626   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.6482   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    0.5534   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027    1.0000   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.7877    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.9567    1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6577    2.2889    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.7731   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175   -1.9646   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.3107   -0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.1405    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.9481    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.4738    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.8692    0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.7495    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.7128    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.7838    2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    0.5963    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.6687   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.6851   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.2873   -2.0371 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.9861   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -3.1345   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -4.0764   -0.7904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -2.1791   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749   -3.4871   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    1.3906   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    0.2550   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    1.7087   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    2.8869    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.2856   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.8969    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    1.3065    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    0.5807   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.0336   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.7289   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.0441   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -3.5418   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 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  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25 14  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-{[4-carboxy-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)but-2-en-1-ylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₄N₄O₆S₂

Average Molecular Weight

410.42

Monoisotopic Molecular Weight

410.035476535

IUPAC Name

7-[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=CS1)C(=CCC(O)=O)C(=O)NC1C2SCC=C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)

InChI Key

UNJFKXSSGBWRBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
Meta-thiazine
Dicarboxylic acid or derivatives
N-acyl-amine
1,3-thiazol-2-amine
Primary aromatic amine
Heteroaromatic compound
Azole
Tertiary carboxylic acid amide
Thiazole
Amino acid or derivatives
Amino acid
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Hemithioaminal
Azacycle
Thioether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.31	ALOGPS
logP	-1.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	4.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.02 m³·mol⁻¹	ChemAxon
Polarizability	38.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.842	30932474
DeepCCS	[M-H]-	185.484	30932474
DeepCCS	[M-2H]-	219.723	30932474
DeepCCS	[M+Na]+	194.95	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	181.5	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	NC1=NC(=CS1)C(=CCC(O)=O)C(=O)NC1C2SCC=C(N2C1=O)C(O)=O	5526.8	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	NC1=NC(=CS1)C(=CCC(O)=O)C(=O)NC1C2SCC=C(N2C1=O)C(O)=O	3039.0	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	NC1=NC(=CS1)C(=CCC(O)=O)C(=O)NC1C2SCC=C(N2C1=O)C(O)=O	4111.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)=CS1	3863.7	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)=CS1	3291.1	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)=CS1	5787.4	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)[Si](C)(C)C)C1=CSC(N)=N1	3661.2	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)[Si](C)(C)C)C1=CSC(N)=N1	3340.5	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)[Si](C)(C)C)C1=CSC(N)=N1	5488.1	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3779.6	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3422.2	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5636.2	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O)=CCSC23)[Si](C)(C)C)=CS1	3729.1	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O)=CCSC23)[Si](C)(C)C)=CS1	3385.6	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O)=CCSC23)[Si](C)(C)C)=CS1	5473.8	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCSC2C(NC(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	3781.1	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCSC2C(NC(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	3440.7	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCSC2C(NC(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	5734.1	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(C(=CCC(=O)O)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)[Si](C)(C)C)=CS1	3733.7	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(C(=CCC(=O)O)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)[Si](C)(C)C)=CS1	3392.3	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(C(=CCC(=O)O)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)[Si](C)(C)C)=CS1	5473.0	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C(=CCC(=O)O)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1C(=O)N2C(C(=O)O)=CCSC12	3711.3	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C(=CCC(=O)O)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1C(=O)N2C(C(=O)O)=CCSC12	3538.7	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C(=CCC(=O)O)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1C(=O)N2C(C(=O)O)=CCSC12	5475.5	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3777.1	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3394.1	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5348.4	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)[Si](C)(C)C)=CS1	3701.4	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)[Si](C)(C)C)=CS1	3372.3	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCSC23)[Si](C)(C)C)=CS1	5055.0	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O)=CCSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3663.8	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O)=CCSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3511.4	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O)=CCSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4992.2	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CCSC2C(N(C(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	3659.6	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CCSC2C(N(C(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	3528.0	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CCSC2C(N(C(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	5042.2	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3667.9	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3478.4	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4650.9	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)=CS1	4455.4	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)=CS1	3819.7	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)=CS1	5559.4	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4252.5	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3854.3	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	5371.6	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4415.5	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3954.1	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5368.5	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	4342.8	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	3942.0	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	5272.7	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCSC2C(NC(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	4385.3	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCSC2C(NC(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	3938.4	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCSC2C(NC(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	5509.3	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	4305.1	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	3920.4	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	5319.2	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(=CCC(=O)O)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1C(=O)N2C(C(=O)O)=CCSC12	4335.6	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(=CCC(=O)O)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1C(=O)N2C(C(=O)O)=CCSC12	4065.1	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(=CCC(=O)O)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1C(=O)N2C(C(=O)O)=CCSC12	5272.8	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4533.2	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4046.9	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5165.4	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	4413.3	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	4025.1	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(C(=CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCSC23)[Si](C)(C)C(C)(C)C)=CS1	4983.0	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O)=CCSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4466.4	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O)=CCSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4178.7	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC=C(C(=O)N(C1C(=O)N2C(C(=O)O)=CCSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4925.1	Standard polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CCSC2C(N(C(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4429.8	Semi standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CCSC2C(N(C(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4151.3	Standard non polar	33892256
(6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CCSC2C(N(C(=O)C(=CCC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4964.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-016u-3239000000-aa66c19aeef9ce4c7b8f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	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

2554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2654

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 (6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (HMDB0258414)

MOL for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

3D MOL for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

3D SDF for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

3D-SDF for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

PDB for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

3D PDB for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

SMILES for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

INCHI for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

Structure for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

3D Structure for HMDB0258414 ((6R,7R)-7-((Z)-2-(2-Aminothiazol-4-yl)-4-carboxybut-2-enamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra