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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:30:31 UTC

Update Date

2021-09-26 23:12:52 UTC

HMDB ID

HMDB0256886

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Description

6-ethyl-3-({2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid. Based on a literature review very few articles have been published on 6-ethyl-3-({2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-7-oxo-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,6r)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-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,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-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

HMDB0256886
     RDKit          3D
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-...
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.9483    2.2220    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.0503    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.0590   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    0.6627   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.4079   -2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.0527   -1.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.3724   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.1291   -3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    0.4800   -4.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.5691   -3.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.0041   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.6782   -1.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -2.4667    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.4302    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -0.4672    0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.6263    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827    1.5631    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.7935    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.0098   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9017   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    2.6132    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.0443    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    1.8574    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.6054    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.5056    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -0.4091    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1341   -3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -2.9607    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -3.2775    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.9080    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.8652    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -0.5960    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    2.4019    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    1.0926    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.0515    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.1295    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.9207    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.8600   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20  3  1  0
 20  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv1533004241511352D          

 20 21  0  0  0  0            999 V2000
   -4.0000    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256886

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1C2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)

> <INCHI_KEY>
MHSNTZYKSLYGOM-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O4S

> <MOLECULAR_WEIGHT>
298.36

> <EXACT_MASS>
298.098728242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.397005666259624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-0.9184501789999999

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.59416618272942

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007970245523297

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5848835826535188

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
76.56220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256886
     RDKit          3D
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-...
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.9483    2.2220    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.0503    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.0590   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    0.6627   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.4079   -2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.0527   -1.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.3724   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.1291   -3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    0.4800   -4.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.5691   -3.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.0041   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.6782   -1.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -2.4667    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.4302    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -0.4672    0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.6263    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827    1.5631    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.7935    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.0098   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9017   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    2.6132    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.0443    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    1.8574    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.6054    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.5056    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -0.4091    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1341   -3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -2.9607    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -3.2775    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.9080    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.8652    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -0.5960    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    2.4019    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    1.0926    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.0515    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.1295    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.9207    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.8600   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20  3  1  0
 20  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -7.467   7.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.979   7.324   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.581   5.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.741   4.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.580   3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.986   2.589   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.017   3.733   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.351   4.503   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.838   4.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.307   1.082   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.771   0.607   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.162   0.052   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -1.246   2.445   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       0.088   3.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.755   3.215   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.423   3.215   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.089   0.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0256886
HETATM    1  C1  UNL     1       3.948   2.222   0.748  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.959   1.050   0.852  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.330   0.059  -0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.250   0.663  -1.549  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.936   1.408  -2.303  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.982   0.053  -1.757  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.663  -0.372  -2.161  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.110  -0.129  -3.462  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.757   0.480  -4.344  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.166  -0.569  -3.769  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.066  -1.004  -1.157  1.00  0.00           C  
HETATM   12  S1  UNL     1      -1.582  -1.678  -1.282  1.00  0.00           S  
HETATM   13  C8  UNL     1      -2.093  -2.467   0.247  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.261  -1.430   1.333  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.270  -0.467   0.933  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.656   0.626   1.735  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.683   1.563   1.269  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.114   0.794   2.851  1.00  0.00           O  
HETATM   19  C12 UNL     1       1.005  -1.010  -0.012  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.338  -0.902  -0.695  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.154   2.613   1.783  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.552   3.044   0.152  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.876   1.857   0.272  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.129   0.605   1.876  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.970   1.506   0.753  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.306  -0.409   0.047  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.964  -0.134  -3.327  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.082  -2.961   0.073  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.398  -3.277   0.552  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.518  -1.908   2.305  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.316  -0.865   1.427  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.725  -0.596   0.011  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.203   2.402   0.693  1.00  0.00           H  
HETATM   34  H14 UNL     1      -5.473   1.093   0.662  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.206   2.051   2.131  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.776  -0.130   0.620  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.884  -1.921   0.591  1.00  0.00           H  
HETATM   38  H18 UNL     1       2.718  -1.860  -1.040  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   20   26
CONECT    4    5    5    6
CONECT    6    7   20
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   27
CONECT   11   12   19
CONECT   12   13
CONECT   13   14   28   29
CONECT   14   15   30   31
CONECT   15   16   32
CONECT   16   17   18   18
CONECT   17   33   34   35
CONECT   19   20   36   37
CONECT   20   38
END

HMDB0256886
     RDKit          3D
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-...
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.9483    2.2220    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.0503    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.0590   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    0.6627   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    1.4079   -2.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.0527   -1.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.3724   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.1291   -3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    0.4800   -4.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.5691   -3.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.0041   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.6782   -1.2823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -2.4667    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.4302    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -0.4672    0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.6263    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827    1.5631    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    0.7935    2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.0098   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9017   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    2.6132    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    3.0443    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    1.8574    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    0.6054    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.5056    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -0.4091    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1341   -3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -2.9607    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -3.2775    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.9080    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.8652    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -0.5960    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    2.4019    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    1.0926    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    2.0515    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.1295    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.9207    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.8600   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20  3  1  0
 20  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Ethyl-3-({2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	Generator
6-Ethyl-3-({2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	Generator
6-Ethyl-3-({2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	Generator

Chemical Formula

C₁₃H₁₈N₂O₄S

Average Molecular Weight

298.36

Monoisotopic Molecular Weight

298.098728242

IUPAC Name

3-[(2-acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

3-[(2-acetamidoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1C2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)

InChI Key

MHSNTZYKSLYGOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Carbapenems

Alternative Parents

Substituents

Carbapenem
Alpha-amino acid or derivatives
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Vinylogous thioester
Acetamide
Pyrroline
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Thioenolether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
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	1.31	ALOGPS
logP	-0.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.56 m³·mol⁻¹	ChemAxon
Polarizability	31.4 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]+	167.632	30932474
DeepCCS	[M-H]-	165.274	30932474
DeepCCS	[M-2H]-	198.16	30932474
DeepCCS	[M+Na]+	173.725	30932474
AllCCS	[M+H]+	166.1	32859911
AllCCS	[M+H-H2O]+	163.0	32859911
AllCCS	[M+NH4]+	168.9	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	171.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.24 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7534 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1974.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	271.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	392.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	532.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	900.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	382.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1376.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	350.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	163.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	110.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CCC1C2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	3943.7	Standard polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CCC1C2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	2599.1	Standard non polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CCC1C2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	2526.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #1	CCC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCN(C(C)=O)[Si](C)(C)C)CC12	2509.5	Semi standard non polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #1	CCC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCN(C(C)=O)[Si](C)(C)C)CC12	2652.7	Standard non polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TMS,isomer #1	CCC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SCCN(C(C)=O)[Si](C)(C)C)CC12	3433.2	Standard polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TBDMS,isomer #1	CCC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCN(C(C)=O)[Si](C)(C)C(C)(C)C)CC12	2882.2	Semi standard non polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TBDMS,isomer #1	CCC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCN(C(C)=O)[Si](C)(C)C(C)(C)C)CC12	3138.2	Standard non polar	33892256
(5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,2TBDMS,isomer #1	CCC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SCCN(C(C)=O)[Si](C)(C)C(C)(C)C)CC12	3491.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9250000000-947a36c5885dfb789f22	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-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,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-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 - (5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-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 - (5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-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 - (5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14928583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12818678

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,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (HMDB0256886)

MOL for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D MOL for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D SDF for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D-SDF for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

PDB for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D PDB for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

SMILES for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

INCHI for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

Structure for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D Structure for HMDB0256886 ((5R,6R)-3-(2-Acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra