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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:48:34 UTC

Update Date

2021-09-26 22:58:47 UTC

HMDB ID

HMDB0248479

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Description

(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (5r,6s)-3-(aminomethyl)-6-[(1r)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-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 (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-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

HMDB0248479
     RDKit          3D
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2...
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4640   -0.3562    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.7482   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    1.8972   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.0039   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.4121    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.2497    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.5265    0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.0668    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.1163    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.3758    3.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.6964    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.5397   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.2145   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.3702   -1.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.2315   -1.7644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.1556   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -1.2781   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.0277    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -0.5909    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.4312   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    1.6225   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.7352   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.6093    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -2.1776   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -1.4657    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.5790   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.6122   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.1388   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  1  0
M  END

  Mrv1652309112103482D          

 16 17  0  0  0  0            999 V2000
   -1.5279   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -0.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.1872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    1.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248479

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1C2SC(CN)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4S/c1-3(12)5-7(13)11-6(9(14)15)4(2-10)16-8(5)11/h3,5,8,12H,2,10H2,1H3,(H,14,15)

> <INCHI_KEY>
RXCNILVLOHRALM-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O4S

> <MOLECULAR_WEIGHT>
244.27

> <EXACT_MASS>
244.051778048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.477993363348105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(aminomethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-4.232949259145679

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.895598539995817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.854030750000665

> <JCHEM_PKA_STRONGEST_BASIC>
8.649636669146656

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
58.95070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(aminomethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248479
     RDKit          3D
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2...
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4640   -0.3562    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.7482   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    1.8972   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.0039   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.4121    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.2497    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.5265    0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.0668    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.1163    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.3758    3.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.6964    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.5397   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.2145   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.3702   -1.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.2315   -1.7644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.1556   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -1.2781   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.0277    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -0.5909    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.4312   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    1.6225   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.7352   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.6093    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -2.1776   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -1.4657    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.5790   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.6122   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.1388   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  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      -2.852  -2.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.365  -2.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.276  -1.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.264  -1.740   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.264  -0.200   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.276  -0.200   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.365   0.889   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.729   0.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.634  -0.970   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.729  -2.216   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       5.174  -0.970   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.944   0.363   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.205   1.740   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.711   2.060   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.174   2.885   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.966  -4.317   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    3    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0248479
HETATM    1  C1  UNL     1      -3.464  -0.356   0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.053   0.748  -0.842  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.791   1.897  -0.547  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.580   1.004  -0.831  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.047   1.412   0.522  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.516   2.250   1.332  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.060   0.526   0.435  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.317  -0.067   0.699  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.866  -0.116   2.044  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.217   0.376   3.033  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.097  -0.696   2.275  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.904  -0.540  -0.363  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.177  -1.214  -0.555  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.964  -0.370  -1.481  1.00  0.00           N  
HETATM   15  S1  UNL     1       0.780  -0.232  -1.764  1.00  0.00           S  
HETATM   16  C9  UNL     1      -0.681  -0.156  -0.641  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.741  -1.278  -0.426  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.352  -0.028   0.707  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.669  -0.591   0.845  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.329   0.431  -1.866  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.594   1.622  -0.051  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.307   1.735  -1.617  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.150  -1.609   2.740  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.084  -2.178  -1.129  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.773  -1.466   0.315  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.976  -0.579  -1.410  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.821   0.612  -1.106  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.062  -1.139  -0.420  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5   16   22
CONECT    5    6    6    7
CONECT    7    8   16
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   23
CONECT   12   13   15
CONECT   13   14   24   25
CONECT   14   26   27
CONECT   15   16
CONECT   16   28
END

HMDB0248479
     RDKit          3D
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2...
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.4640   -0.3562    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.7482   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    1.8972   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802    1.0039   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.4121    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.2497    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.5265    0.4354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.0668    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -0.1163    2.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.3758    3.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.6964    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -0.5397   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.2145   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.3702   -1.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.2315   -1.7644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.1556   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411   -1.2781   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.0277    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -0.5909    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.4312   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    1.6225   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.7352   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.6093    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -2.1776   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -1.4657    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764   -0.5790   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.6122   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -1.1388   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	Generator

Chemical Formula

C₉H₁₂N₂O₄S

Average Molecular Weight

244.27

Monoisotopic Molecular Weight

244.051778048

IUPAC Name

3-(aminomethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

3-(aminomethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)C1C2SC(CN)=C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C9H12N2O4S/c1-3(12)5-7(13)11-6(9(14)15)4(2-10)16-8(5)11/h3,5,8,12H,2,10H2,1H3,(H,14,15)

InChI Key

RXCNILVLOHRALM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Penem
Thiazolecarboxylic acid or derivatives
Vinylogous thioester
Beta-lactam
Meta-thiazoline
Thiazole
Tertiary carboxylic acid amide
Azetidine
Amino acid
Carboxamide group
Lactam
Secondary alcohol
Thioenolether
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hemithioaminal
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.9	ALOGPS
logP	-4.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.95 m³·mol⁻¹	ChemAxon
Polarizability	23.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.808	30932474
DeepCCS	[M-H]-	147.45	30932474
DeepCCS	[M-2H]-	182.374	30932474
DeepCCS	[M+Na]+	157.788	30932474
AllCCS	[M+H]+	150.6	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CC(O)C1C2SC(CN)=C(N2C1=O)C(O)=O	3487.3	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CC(O)C1C2SC(CN)=C(N2C1=O)C(O)=O	2209.7	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CC(O)C1C2SC(CN)=C(N2C1=O)C(O)=O	2254.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN[Si](C)(C)C)SC12	2377.6	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN[Si](C)(C)C)SC12	2336.4	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN[Si](C)(C)C)SC12	2885.8	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2452.0	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2496.8	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #2	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2919.9	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2439.1	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2531.5	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	3080.9	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2464.0	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2539.6	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CN([Si](C)(C)C)[Si](C)(C)C)SC12	2712.3	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN[Si](C)(C)C(C)(C)C)SC12	2923.8	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN[Si](C)(C)C(C)(C)C)SC12	3025.9	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN[Si](C)(C)C(C)(C)C)SC12	3099.4	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3017.1	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3124.3	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3113.5	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3007.9	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3154.2	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #3	CC(O)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3203.4	Standard polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3215.6	Semi standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3361.9	Standard non polar	33892256
(5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)SC12	3047.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-9110000000-a261d2782f52f0529e24	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-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 - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 10V, Positive-QTOF	splash10-0002-0090000000-923a89971884c61605f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 20V, Positive-QTOF	splash10-002b-0290000000-10cc9759bfe8212c47bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 40V, Positive-QTOF	splash10-0f7a-9300000000-026c908d780112f077a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 10V, Negative-QTOF	splash10-0006-0090000000-a85682e3fd860568d00c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 20V, Negative-QTOF	splash10-0007-3930000000-fad9ca25f4ad33ec8330	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 40V, Negative-QTOF	splash10-0udi-9100000000-9e7f1aa94e3af9e4f509	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14057297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13913580

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 (5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (HMDB0248479)

MOL for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D MOL for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D SDF for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D-SDF for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

PDB for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D PDB for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

SMILES for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

INCHI for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

Structure for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D Structure for HMDB0248479 ((5R,6S)-3-(Aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra