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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:28 UTC

Update Date

2021-09-26 22:57:32 UTC

HMDB ID

HMDB0247684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Description

3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid belongs to the class of organic compounds known as thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain. Based on a literature review very few articles have been published on 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-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 ). 3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-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 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-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

  Mrv1533004261506542D          

 26 28  0  0  0  0            999 V2000
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0247684
     RDKit          3D
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.0501    0.5264   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.1166   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396   -1.4758   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    0.5923   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.5940    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    0.5828    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.6136    0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.8071    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.3282    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.5921    2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.5821    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.5058   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.5007   -0.4398 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5630    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.6613    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.4466    2.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.0611    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.9166    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -1.9884    1.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -0.6324   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    0.5980   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -1.5888   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.3069   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.1403   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.0650   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.2106   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444    1.6217   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    0.3385    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    0.0946   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.0414   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687   -1.5604   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    1.6134   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.2159    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.4665    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -0.7465    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5807    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2486    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.0365    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    1.4121   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.5256   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.8173   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -2.6101   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -1.5701   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -1.3128    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    1.2418   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.5844   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.9896   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.7156   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.7928   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -1.6334   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -1.2662   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26  4  1  0
 26  7  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END

  Mrv1533004261506542D          

 26 28  0  0  0  0            999 V2000
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926   -2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247684

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)

> <INCHI_KEY>
DMJNNHOOLUXYBV-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.46

> <EXACT_MASS>
383.151492091

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.429555256155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.353987286652533

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999794011052362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.470419337572864

> <JCHEM_PKA_STRONGEST_BASIC>
9.394083629246506

> <JCHEM_POLAR_SURFACE_AREA>
110.18

> <JCHEM_REFRACTIVITY>
97.88620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247684
     RDKit          3D
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.0501    0.5264   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.1166   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396   -1.4758   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    0.5923   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.5940    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    0.5828    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.6136    0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.8071    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.3282    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.5921    2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.5821    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.5058   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.5007   -0.4398 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5630    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.6613    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.4466    2.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.0611    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.9166    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -1.9884    1.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -0.6324   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    0.5980   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -1.5888   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.3069   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.1403   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.0650   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.2106   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444    1.6217   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    0.3385    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    0.0946   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.0414   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687   -1.5604   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    1.6134   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.2159    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.4665    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -0.7465    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5807    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2486    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.0365    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    1.4121   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.5256   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.8173   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -2.6101   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -1.5701   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -1.3128    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    1.2418   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.5844   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.9896   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.7156   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.7928   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -1.6334   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -1.2662   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26  4  1  0
 26  7  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.629   2.629   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.910   0.770   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.211  -0.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.532  -2.231   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.198  -3.001   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.053  -1.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.938  -2.857   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.184  -1.952   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.099  -4.389   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.506  -5.015   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.854  -5.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.910   4.625   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.447   3.801   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.629  -1.089   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.230  -2.576   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.116  -0.690   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    3    8                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0247684
HETATM    1  C1  UNL     1      -7.050   0.526  -1.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.743  -0.117  -1.393  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.740  -1.476  -1.087  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.627   0.592  -0.713  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.692   0.594   0.794  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.592   0.583   1.677  1.00  0.00           O  
HETATM    7  N1  UNL     1      -3.305   0.614   0.775  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.900   0.807   1.010  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.389   1.328   2.269  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.228   1.592   2.575  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.317   1.582   3.315  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.180   0.506  -0.044  1.00  0.00           C  
HETATM   13  S1  UNL     1       0.520   0.501  -0.440  1.00  0.00           S  
HETATM   14  C8  UNL     1       1.775   0.563   0.747  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.871  -0.661   1.664  1.00  0.00           C  
HETATM   16  N2  UNL     1       3.166  -0.447   2.251  1.00  0.00           N  
HETATM   17  C10 UNL     1       4.012   0.061   1.191  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.076  -0.917   0.904  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.127  -1.988   1.547  1.00  0.00           O  
HETATM   20  N3  UNL     1       6.025  -0.632  -0.092  1.00  0.00           N  
HETATM   21  C12 UNL     1       5.979   0.598  -0.841  1.00  0.00           C  
HETATM   22  C13 UNL     1       7.074  -1.589  -0.381  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.143   0.307  -0.008  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.147   0.140  -1.189  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.616  -1.065  -1.905  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.376  -0.211  -0.443  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.944   1.622  -1.255  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.245   0.339   0.050  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.892   0.095  -1.626  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.582  -0.041  -2.481  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.269  -1.560  -0.231  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.452   1.613  -1.089  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.071   2.216   3.034  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.940   1.466   1.350  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.049  -0.746   2.356  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.977  -1.581   1.018  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.112   0.249   3.015  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.463   1.037   1.475  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.684   1.412  -0.139  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.296   0.526  -1.710  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.012   0.817  -1.232  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.773  -2.610  -0.097  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.347  -1.570  -1.455  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.957  -1.313   0.264  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.325   1.242  -0.541  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.976  -0.584  -0.607  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.310   0.990  -1.846  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.093  -1.716  -1.177  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.870  -0.793  -2.680  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.461  -1.633  -2.376  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.589  -1.266  -0.264  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   30
CONECT    3   31
CONECT    4    5   26   32
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   33
CONECT   12   13   24
CONECT   13   14
CONECT   14   15   23   34
CONECT   15   16   35   36
CONECT   16   17   37
CONECT   17   18   23   38
CONECT   18   19   19   20
CONECT   20   21   22
CONECT   21   39   40   41
CONECT   22   42   43   44
CONECT   23   45   46
CONECT   24   25   26   47
CONECT   25   48   49   50
CONECT   26   51
END

HMDB0247684
     RDKit          3D
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-...
 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.0501    0.5264   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.1166   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396   -1.4758   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    0.5923   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.5940    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    0.5828    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.6136    0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.8071    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    1.3282    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.5921    2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    1.5821    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.5058   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.5007   -0.4398 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5630    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -0.6613    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.4466    2.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.0611    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -0.9166    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -1.9884    1.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -0.6324   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    0.5980   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -1.5888   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.3069   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.1403   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.0650   -1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -0.2106   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444    1.6217   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2447    0.3385    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8918    0.0946   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.0414   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687   -1.5604   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    1.6134   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.2159    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.4665    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -0.7465    2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5807    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    0.2486    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.0365    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    1.4121   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.5256   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.8173   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -2.6101   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -1.5701   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573   -1.3128    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    1.2418   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.5844   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    0.9896   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.7156   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.7928   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -1.6334   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -1.2662   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26  4  1  0
 26  7  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	Generator
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	Generator
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	Generator
3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	HMDB
3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	HMDB
3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	HMDB

Chemical Formula

C₁₇H₂₅N₃O₅S

Average Molecular Weight

383.46

Monoisotopic Molecular Weight

383.151492091

IUPAC Name

3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)

InChI Key

DMJNNHOOLUXYBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Thienamycins

Alternative Parents

Substituents

Thienamycin
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Vinylogous thioester
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Amino acid or derivatives
Azetidine
Carboxamide group
Amino acid
Thioenolether
Secondary alcohol
Secondary amine
Sulfenyl compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Amine
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
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	-0.69	ALOGPS
logP	-4.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.89 m³·mol⁻¹	ChemAxon
Polarizability	39.43 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.849	30932474
DeepCCS	[M-H]-	190.433	30932474
DeepCCS	[M-2H]-	224.862	30932474
DeepCCS	[M+Na]+	200.529	30932474
AllCCS	[M+H]+	186.9	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	189.1	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O	4374.2	Standard polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O	2961.1	Standard non polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O	3149.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(=O)N(C)C)N([Si](C)(C)C)C3)C(C)C12	2975.1	Semi standard non polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(=O)N(C)C)N([Si](C)(C)C)C3)C(C)C12	3253.2	Standard non polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TMS,isomer #1	CC(O[Si](C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(SC3CC(C(=O)N(C)C)N([Si](C)(C)C)C3)C(C)C12	3662.1	Standard polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(=O)N(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	3531.8	Semi standard non polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(=O)N(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	3927.8	Standard non polar	33892256
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(SC3CC(C(=O)N(C)C)N([Si](C)(C)C(C)(C)C)C3)C(C)C12	3906.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g0f-9144000000-c088426049a95bb82653	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-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 - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 10V, Positive-QTOF	splash10-001i-0009000000-725efb20b7509ed7c743	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 20V, Positive-QTOF	splash10-00lr-1209000000-0afab374587de77de55b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 40V, Positive-QTOF	splash10-0udi-4900000000-9c5d4daced42b504871f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 10V, Negative-QTOF	splash10-001i-0009000000-d2a8e6a970dd2701ee17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 20V, Negative-QTOF	splash10-01bc-0296000000-ebbbd770070380633dcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid 40V, Negative-QTOF	splash10-006w-6792000000-5ca7500a474406da0c61	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

3099076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3874387

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 3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (HMDB0247684)

MOL for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D MOL for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D SDF for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D-SDF for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

PDB for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D PDB for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

SMILES for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

INCHI for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

Structure for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

3D Structure for HMDB0247684 (3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra