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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:02:02 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0244910

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid

Description

2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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


  Mrv1652309112100022D          

 27 28  0  0  0  0            999 V2000
    2.5330    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -3.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.8852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0244910
     RDKit          3D
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan...
 54 55  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -1.3353    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -1.3106   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.4533   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -0.0864   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    1.1199   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    1.0268   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    2.3844   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.2107   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.3740    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4290    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.5912    2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.6837    3.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    0.6559    3.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.2964    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.2855    0.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7362    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.9611    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    2.3488    0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.1294    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.9241   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    1.7811   -1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -0.2085   -0.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.1804    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3970   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.0058    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.6686   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.9203    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -2.2404    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -0.4719    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -1.4353    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -1.2974   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -3.2199   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.1922   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    2.8239   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    1.2285   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.5618    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    1.2692   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.9811    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.6142   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    2.7416    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    2.9910   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.1897    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -1.8992    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -0.6086    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -1.7392    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -1.0014   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    0.5859   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -0.9398   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.5981   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.6294    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.7655   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -1.9989    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -2.8478   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.9030    0.7957 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
 14 26  1  0
 26 27  1  0
 26  8  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END


  Mrv1652309112100022D          

 27 28  0  0  0  0            999 V2000
    2.5330    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -3.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.8852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244910

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(C1N=C(C(SC2CNC(C2)C(=O)N(C)C)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
CDYPSIIDXKMBLV-UHFFFAOYSA-N

> <FORMULA>
C17H27N3O6S

> <MOLECULAR_WEIGHT>
401.48

> <EXACT_MASS>
401.162056775

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.836993944124224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-3.215148254988525

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.003454971463463

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2039966720206077

> <JCHEM_PKA_STRONGEST_BASIC>
9.400999375914946

> <JCHEM_POLAR_SURFACE_AREA>
139.53000000000003

> <JCHEM_REFRACTIVITY>
98.61589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-carboxy-2-hydroxypropyl)-3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-3H-pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244910
     RDKit          3D
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan...
 54 55  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -1.3353    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -1.3106   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.4533   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -0.0864   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    1.1199   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    1.0268   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    2.3844   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.2107   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.3740    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4290    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.5912    2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.6837    3.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    0.6559    3.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.2964    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.2855    0.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7362    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.9611    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    2.3488    0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.1294    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.9241   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    1.7811   -1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -0.2085   -0.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.1804    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3970   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.0058    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.6686   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.9203    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -2.2404    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -0.4719    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -1.4353    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -1.2974   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -3.2199   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.1922   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    2.8239   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    1.2285   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.5618    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    1.2692   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.9811    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.6142   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    2.7416    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    2.9910   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.1897    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -1.8992    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -0.6086    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -1.7392    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -1.0014   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    0.5859   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -0.9398   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.5981   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.6294    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.7655   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -1.9989    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -2.8478   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.9030    0.7957 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
 14 26  1  0
 26 27  1  0
 26  8  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.728   0.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.728  -1.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.482  -2.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.958  -3.593   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.498  -3.593   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.974  -2.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.439  -1.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.583  -2.683   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.048  -2.207   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.263  -4.189   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.759  -0.146   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.224   0.330   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.614   0.884   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.053  -4.839   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.521  -4.678   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.679  -6.246   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       2.018  -1.652   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       1.698  -0.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.291   0.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.452   2.012   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.958   2.332   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.728   0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.693   3.042   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.157   2.566   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.373   4.549   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.517   5.579   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.092   5.025   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0244910
HETATM    1  C1  UNL     1      -5.778  -1.335   0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.202  -1.311  -0.904  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.531  -2.453  -1.284  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.443  -0.086  -1.250  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.311   1.120  -1.160  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.520   1.027  -0.854  1.00  0.00           O  
HETATM    7  O3  UNL     1      -4.810   2.384  -1.411  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.195   0.211  -0.580  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.226   0.374   0.848  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.956   0.429   1.270  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.703   0.591   2.683  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.669   0.684   3.515  1.00  0.00           O  
HETATM   13  O5  UNL     1      -0.452   0.656   3.231  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.086   0.296   0.090  1.00  0.00           C  
HETATM   15  S1  UNL     1       0.547  -0.285   0.238  1.00  0.00           S  
HETATM   16  C9  UNL     1       1.796   0.736   0.935  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.087   1.961   0.076  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.404   2.349   0.498  1.00  0.00           N  
HETATM   19  C11 UNL     1       4.144   1.129   0.672  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.107   0.924  -0.438  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.164   1.781  -1.358  1.00  0.00           O  
HETATM   22  N3  UNL     1       5.946  -0.209  -0.469  1.00  0.00           N  
HETATM   23  C13 UNL     1       5.864  -1.180   0.596  1.00  0.00           C  
HETATM   24  C14 UNL     1       6.876  -0.397  -1.550  1.00  0.00           C  
HETATM   25  C15 UNL     1       3.148  -0.006   0.740  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.996  -0.669  -0.737  1.00  0.00           C  
HETATM   27  C17 UNL     1      -1.979  -1.920   0.079  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.362  -2.240   1.003  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.504  -0.472   1.101  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.882  -1.435   0.520  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.113  -1.297  -1.588  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.654  -3.220  -0.676  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.223  -0.192  -2.357  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.303   2.824  -0.630  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.862   1.229  -0.972  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.099   1.562   3.534  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.115   1.269  -0.499  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.784   0.981   1.983  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.152   1.614  -0.975  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.340   2.742   0.207  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.847   2.991  -0.210  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.688   1.190   1.661  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.033  -1.899   0.477  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.745  -0.609   1.549  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.830  -1.739   0.704  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.775  -1.001  -1.234  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.228   0.586  -1.948  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.437  -0.940  -2.418  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.133  -0.598  -0.175  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.351  -0.629   1.627  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.616  -0.766  -1.751  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.074  -1.999   0.730  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.932  -2.848  -0.528  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.830  -1.903   0.796  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32
CONECT    4    5    8   33
CONECT    5    6    6    7
CONECT    7   34
CONECT    8    9   26   35
CONECT    9   10   10
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   36
CONECT   14   15   26   37
CONECT   15   16
CONECT   16   17   25   38
CONECT   17   18   39   40
CONECT   18   19   41
CONECT   19   20   25   42
CONECT   20   21   21   22
CONECT   22   23   24
CONECT   23   43   44   45
CONECT   24   46   47   48
CONECT   25   49   50
CONECT   26   27   51
CONECT   27   52   53   54
END

HMDB0244910
     RDKit          3D
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan...
 54 55  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -1.3353    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -1.3106   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -2.4533   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -0.0864   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    1.1199   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    1.0268   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103    2.3844   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    0.2107   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.3740    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4290    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.5912    2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.6837    3.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    0.6559    3.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    0.2964    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.2855    0.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.7362    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    1.9611    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    2.3488    0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.1294    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.9241   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    1.7811   -1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -0.2085   -0.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.1804    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3970   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.0058    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.6686   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.9203    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -2.2404    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -0.4719    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -1.4353    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -1.2974   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -3.2199   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.1922   -2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    2.8239   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    1.2285   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.5618    3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    1.2692   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.9811    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    1.6142   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    2.7416    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    2.9910   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.1897    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -1.8992    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -0.6086    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -1.7392    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -1.0014   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    0.5859   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -0.9398   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -0.5981   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.6294    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.7655   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -1.9989    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -2.8478   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -1.9030    0.7957 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 19 25  1  0
 14 26  1  0
 26 27  1  0
 26  8  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylate	Generator
2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylate	Generator
2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₇N₃O₆S

Average Molecular Weight

401.48

Monoisotopic Molecular Weight

401.162056775

IUPAC Name

2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Traditional Name

5-(1-carboxy-2-hydroxypropyl)-3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-3H-pyrrole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(C1N=C(C(SC2CNC(C2)C(=O)N(C)C)C1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)

InChI Key

CDYPSIIDXKMBLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Fatty acid
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Amino acid
Ketimine
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Carboxylic acid
Secondary aliphatic amine
Dialkylthioether
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Imine
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.81	ALOGPS
logP	-3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.62 m³·mol⁻¹	ChemAxon
Polarizability	40.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.684	30932474
DeepCCS	[M-H]-	185.326	30932474
DeepCCS	[M-2H]-	219.396	30932474
DeepCCS	[M+Na]+	195.112	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid	CC(O)C(C1N=C(C(SC2CNC(C2)C(=O)N(C)C)C1C)C(O)=O)C(O)=O	4130.0	Standard polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid	CC(O)C(C1N=C(C(SC2CNC(C2)C(=O)N(C)C)C1C)C(O)=O)C(O)=O	2697.7	Standard non polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid	CC(O)C(C1N=C(C(SC2CNC(C2)C(=O)N(C)C)C1C)C(O)=O)C(O)=O	3207.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1N=C(C(=O)O[Si](C)(C)C)C(SC2CC(C(=O)N(C)C)N([Si](C)(C)C)C2)C1C	3036.4	Semi standard non polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1N=C(C(=O)O[Si](C)(C)C)C(SC2CC(C(=O)N(C)C)N([Si](C)(C)C)C2)C1C	3149.8	Standard non polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid,4TMS,isomer #1	CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1N=C(C(=O)O[Si](C)(C)C)C(SC2CC(C(=O)N(C)C)N([Si](C)(C)C)C2)C1C	3727.0	Standard polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1N=C(C(=O)O[Si](C)(C)C(C)(C)C)C(SC2CC(C(=O)N(C)C)N([Si](C)(C)C(C)(C)C)C2)C1C	3803.5	Semi standard non polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1N=C(C(=O)O[Si](C)(C)C(C)(C)C)C(SC2CC(C(=O)N(C)C)N([Si](C)(C)C(C)(C)C)C2)C1C	3835.4	Standard non polar	33892256
2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1N=C(C(=O)O[Si](C)(C)C(C)(C)C)C(SC2CC(C(=O)N(C)C)N([Si](C)(C)C(C)(C)C)C2)C1C	3988.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-9476000000-aabb05e3bbe89c6808a3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid GC-MS (TBDMS_2_5) - 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 - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid 10V, Positive-QTOF	splash10-0f89-0009500000-f05c93a3933d6b2e6ae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid 20V, Positive-QTOF	splash10-00lr-0119000000-b5346da1ab5015786568	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid 40V, Positive-QTOF	splash10-0udi-2900000000-c6aad2c0904f7bb22b12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid 10V, Negative-QTOF	splash10-0udi-0029700000-50a20a1b5d58871de0dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid 20V, Negative-QTOF	splash10-03ei-0359000000-c4d8cd6236642684a38a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid 40V, Negative-QTOF	splash10-03di-4669000000-bc7e7fa7030735cd03f0	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

3932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4074

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 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid (HMDB0244910)

MOL for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D MOL for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D SDF for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D-SDF for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

PDB for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D PDB for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

SMILES for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

INCHI for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

Structure for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D Structure for HMDB0244910 (2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra