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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:58:39 UTC

Update Date

2021-09-26 22:56:21 UTC

HMDB ID

HMDB0246956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-

Description

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-, also known as 7-{[2-(furan-2-yl)-1-hydroxy-2-(methoxyimino)ethylidene]amino}-3-[(C-hydroxycarbonimidoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group. Based on a literature review very few articles have been published on 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6r,7r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 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


  Mrv1533004241522582D          

 29 31  0  0  0  0            999 V2000
   -4.4023   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0246956
     RDKit          3D
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]...
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.5052   -2.9181    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -1.6789    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.6528    0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.5930    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    1.2388   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    2.5173   -0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.5765   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.3400   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.9627   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.9772   -3.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.5966   -1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.0664   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5089   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.1789   -2.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.3695   -3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7392   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.2883   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -0.9140    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.3532    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -1.0320    2.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -2.0687    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.2507    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.5323    0.9791 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.9746    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.4125    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    0.9241    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    2.0094    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    3.1004    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    2.7037    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -3.2193    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -3.6679    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -2.8256    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -0.4530   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    2.4324   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.9775   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.1587   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -2.4279   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456   -1.7648    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994   -0.0848    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.9283    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.3591    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.8393    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -0.1262    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3835    1.9949    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    4.1493    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24  8  1  0
 29 25  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  8 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END


  Mrv1533004241522582D          

 29 31  0  0  0  0            999 V2000
   -4.4023   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246956

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)

> <INCHI_KEY>
JFPVXVDWJQMJEE-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O8S

> <MOLECULAR_WEIGHT>
424.38

> <EXACT_MASS>
424.068884665

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.200453303795086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.9029734729999994

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.97507618266688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1494500809181476

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1451635560946891

> <JCHEM_POLAR_SURFACE_AREA>
173.76000000000002

> <JCHEM_REFRACTIVITY>
97.16579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246956
     RDKit          3D
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]...
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.5052   -2.9181    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -1.6789    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.6528    0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.5930    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    1.2388   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    2.5173   -0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.5765   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.3400   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.9627   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.9772   -3.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.5966   -1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.0664   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5089   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.1789   -2.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.3695   -3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7392   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.2883   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -0.9140    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.3532    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -1.0320    2.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -2.0687    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.2507    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.5323    0.9791 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.9746    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.4125    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    0.9241    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    2.0094    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    3.1004    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    2.7037    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -3.2193    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -3.6679    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -2.8256    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -0.4530   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    2.4324   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.9775   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.1587   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -2.4279   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456   -1.7648    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994   -0.0848    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.9283    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.3591    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.8393    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -0.1262    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3835    1.9949    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    4.1493    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24  8  1  0
 29 25  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  8 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  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      -8.218  -3.893   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.730  -4.292   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -5.641  -3.203   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.154  -3.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.755  -5.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.317  -5.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.398  -7.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.885  -7.577   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.724  -6.285   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.065  -2.512   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.463  -1.025   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.577  -2.911   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.488  -1.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.052  -1.822   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.052  -0.282   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.488  -0.282   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.577   0.807   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.386   0.488   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.719  -0.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.719  -1.822   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.386  -2.592   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       5.053   0.488   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.053   2.028   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.387   2.798   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.387   4.338   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       7.720   2.028   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.386   2.028   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.719   2.798   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.052   2.798   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   13   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   27                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   14                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0246956
HETATM    1  C1  UNL     1      -3.505  -2.918   0.737  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.326  -1.679   0.096  1.00  0.00           O  
HETATM    3  N1  UNL     1      -4.166  -0.653   0.258  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.030   0.593   0.171  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.788   1.239  -0.162  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.811   2.517  -0.211  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.580   0.577  -0.430  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.409   1.340  -0.751  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.282   0.963  -1.999  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.054   0.977  -3.210  1.00  0.00           O  
HETATM   11  N3  UNL     1       1.435   0.597  -1.255  1.00  0.00           N  
HETATM   12  C6  UNL     1       2.788   0.066  -1.243  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.608   0.509  -2.345  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.782   0.179  -2.507  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.088   1.369  -3.325  1.00  0.00           O  
HETATM   16  C8  UNL     1       3.191  -0.739  -0.308  1.00  0.00           C  
HETATM   17  C9  UNL     1       4.558  -1.288  -0.276  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.247  -0.914   0.913  1.00  0.00           O  
HETATM   19  C10 UNL     1       6.545  -1.353   1.093  1.00  0.00           C  
HETATM   20  N4  UNL     1       7.310  -1.032   2.243  1.00  0.00           N  
HETATM   21  O7  UNL     1       7.081  -2.069   0.204  1.00  0.00           O  
HETATM   22  C11 UNL     1       2.375  -1.251   0.847  1.00  0.00           C  
HETATM   23  S1  UNL     1       0.741  -0.532   0.979  1.00  0.00           S  
HETATM   24  C12 UNL     1       0.839   0.975   0.011  1.00  0.00           C  
HETATM   25  C13 UNL     1      -5.240   1.413   0.433  1.00  0.00           C  
HETATM   26  C14 UNL     1      -6.483   0.924   0.760  1.00  0.00           C  
HETATM   27  C15 UNL     1      -7.318   2.009   0.919  1.00  0.00           C  
HETATM   28  C16 UNL     1      -6.520   3.100   0.676  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.309   2.704   0.395  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.562  -3.219   0.802  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.890  -3.668   0.173  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.142  -2.826   1.786  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.523  -0.453  -0.400  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.591   2.432  -0.753  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.019   0.978  -4.256  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.218  -1.159  -1.091  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.406  -2.428  -0.187  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.946  -1.765   2.622  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.199  -0.085   2.650  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.955  -0.928   1.762  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.386  -2.359   0.874  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.270   1.839   0.531  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.786  -0.126   0.880  1.00  0.00           H  
HETATM   44  H15 UNL     1      -8.383   1.995   1.181  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.854   4.149   0.713  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   25
CONECT    5    6    6    7
CONECT    7    8   33
CONECT    8    9   24   34
CONECT    9   10   10   11
CONECT   11   12   24
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   22
CONECT   17   18   36   37
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   38   39
CONECT   22   23   40   41
CONECT   23   24
CONECT   24   42
CONECT   25   26   26   29
CONECT   26   27   43
CONECT   27   28   28   44
CONECT   28   29   45
END

HMDB0246956
     RDKit          3D
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]...
 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.5052   -2.9181    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -1.6789    0.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.6528    0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.5930    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    1.2388   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    2.5173   -0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.5765   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.3400   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.9627   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.9772   -3.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.5966   -1.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.0664   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5089   -2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    0.1789   -2.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.3695   -3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7392   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.2883   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -0.9140    0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.3532    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -1.0320    2.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -2.0687    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -1.2507    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.5323    0.9791 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.9746    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.4125    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    0.9241    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    2.0094    0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    3.1004    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    2.7037    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -3.2193    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -3.6679    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -2.8256    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -0.4530   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    2.4324   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.9775   -4.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.1587   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065   -2.4279   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456   -1.7648    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994   -0.0848    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.9283    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.3591    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.8393    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -0.1262    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3835    1.9949    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    4.1493    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24  8  1  0
 29 25  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  8 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-{[2-(furan-2-yl)-1-hydroxy-2-(methoxyimino)ethylidene]amino}-3-[(C-hydroxycarbonimidoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	HMDB

Chemical Formula

C₁₆H₁₆N₄O₈S

Average Molecular Weight

424.38

Monoisotopic Molecular Weight

424.068884665

IUPAC Name

3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1

InChI Identifier

InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)

InChI Key

JFPVXVDWJQMJEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporin 3'-carbamates

Alternative Parents

Substituents

Cephalosporin 3'-carbamate
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Meta-thiazine
Furan
Heteroaromatic compound
Carbamic acid ester
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Carbonic acid derivative
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen 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	-0.24	ALOGPS
logP	-0.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.17 m³·mol⁻¹	ChemAxon
Polarizability	40.2 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]+	190.417	30932474
DeepCCS	[M-H]-	188.059	30932474
DeepCCS	[M-2H]-	222.024	30932474
DeepCCS	[M+Na]+	197.822	30932474
AllCCS	[M+H]+	190.1	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	192.2	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-	CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1	4623.9	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-	CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1	2877.2	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-	CON=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1	3514.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CC=CO1	3474.5	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CC=CO1	3008.4	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CC=CO1	6230.5	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CC=CO1	3360.9	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CC=CO1	2927.7	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CC=CO1	6045.5	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3411.0	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3060.8	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	5600.9	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CC=CO1	3447.6	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CC=CO1	3099.6	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CC=CO1	6055.7	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3393.4	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3059.2	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	5166.9	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CC=CO1	3417.3	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CC=CO1	3094.5	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CC=CO1	5715.2	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3372.7	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3139.8	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	5091.5	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3357.3	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	3159.7	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CC=CO1	4771.9	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	3838.9	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	3338.5	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	5899.7	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3740.4	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3293.3	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	5810.7	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3812.4	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3391.7	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	5325.6	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	3866.5	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	3416.8	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,2TBDMS,isomer #4	CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	5752.1	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3886.4	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3563.5	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	5032.2	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	3970.6	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	3578.8	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CC=CO1	5447.2	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3932.4	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3636.3	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,3TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	4948.5	Standard polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,4TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	4042.0	Semi standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,4TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3813.1	Standard non polar	33892256
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-,4TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	4744.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9568100000-60f6a4ef97351bd2e660	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- GC-MS (TBDMS_1_3) - 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 - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 10V, Positive-QTOF	splash10-06rx-0259100000-9ec53d206fbd2f6fa232	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 20V, Positive-QTOF	splash10-116u-1489000000-4c5b6278bcb1ac9951eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 40V, Positive-QTOF	splash10-008a-4649000000-c02e49294edfd905042c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 10V, Negative-QTOF	splash10-05fr-3488900000-7d6129784fa47a1749ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 20V, Negative-QTOF	splash10-006y-5339100000-d8ebc615718c2207802d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- 40V, Negative-QTOF	splash10-0006-9011000000-d3b8d123430f1f888117	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

2559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2659

PDB ID

Not Available

ChEBI ID

103836

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 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)- (HMDB0246956)

MOL for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

3D MOL for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

3D SDF for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

3D-SDF for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

PDB for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

3D PDB for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

SMILES for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

INCHI for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

Structure for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

3D Structure for HMDB0246956 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[[(aminocarbonyl)oxy]methyl]-7-[[(2Z)-2-furanyl(methoxyimino)acetyl]amino]-8-oxo-, (6R,7R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra