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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:23 UTC

Update Date

2021-09-26 22:52:08 UTC

HMDB ID

HMDB0244412

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-

Description

109857-64-9 belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. Based on a literature review very few articles have been published on 109857-64-9. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 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


  Mrv1652309102123342D          

 25 27  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -4.3230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END

HMDB0244412
     RDKit          3D
3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4515    2.4809   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.2053    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    3.1619    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.8570    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    1.2522    1.9222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.9973    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.2880   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9393   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.8529   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.1587    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.0634   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.2457    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -1.0457    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.0871    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.8921    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.4979   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.5577   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.3214   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    1.1456    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.8292   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.1029   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.0930   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756   -2.2095   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -2.0824   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -3.3449   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    2.7576   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.6955   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.4440   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    4.1737    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    3.5056    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.8675   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.7687   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.9119   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.1123    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.1937   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.8766   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.9013    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.8060    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -2.0623    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.6117    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.4985    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.8906    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    2.1126   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.8334   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.6396    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -1.0054    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450   -3.1672   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -3.4045   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -4.2532   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -3.4305   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6  2  2  0
 19 11  1  0
 24 20  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END


  Mrv1652309102123342D          

 25 27  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -4.3230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244412

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(SC=C1)C(=CCCN1CCCC(C1)C(O)=O)C1=C(C)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)

> <INCHI_KEY>
PBJUNZJWGZTSKL-UHFFFAOYSA-N

> <FORMULA>
C20H25NO2S2

> <MOLECULAR_WEIGHT>
375.55

> <EXACT_MASS>
375.132671397

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65805741948735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
2.6014484715409885

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143309589726429

> <JCHEM_PKA_STRONGEST_BASIC>
9.256939516244088

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
115.3171

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244412
     RDKit          3D
3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4515    2.4809   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.2053    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    3.1619    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.8570    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    1.2522    1.9222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.9973    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.2880   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9393   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.8529   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.1587    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.0634   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.2457    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -1.0457    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.0871    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.8921    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.4979   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.5577   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.3214   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    1.1456    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.8292   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.1029   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.0930   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756   -2.2095   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -2.0824   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -3.3449   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    2.7576   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.6955   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.4440   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    4.1737    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    3.5056    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.8675   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.7687   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.9119   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.1123    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.1937   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.8766   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.9013    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.8060    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -2.0623    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.6117    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.4985    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.8906    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    2.1126   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.8334   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.6396    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -1.0054    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450   -3.1672   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -3.4045   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -4.2532   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -3.4305   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6  2  2  0
 19 11  1  0
 24 20  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.104  -9.300   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.044  -7.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.364  -5.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.829  -5.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.149  -3.871   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -7.614  -3.395   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.758  -4.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.223  -3.949   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.543  -2.443   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.399  -1.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.934  -1.888   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.719   0.094   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.183   0.570   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.574   1.124   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.189  -8.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.028  -9.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.435 -10.548   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.465  -9.403   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -6.695  -8.070   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      -3.694 -10.691   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    3    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    7   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0244412
HETATM    1  C1  UNL     1      -3.451   2.481  -1.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.679   2.205   0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.493   3.162   1.166  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.709   2.857   2.225  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.245   1.252   1.922  1.00  0.00           S  
HETATM    6  C5  UNL     1      -2.075   0.997   0.427  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.227  -0.288  -0.261  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.185  -0.939  -0.631  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.246  -0.853  -0.603  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.011   0.159   0.110  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.456  -0.063  -0.168  1.00  0.00           N  
HETATM   12  C10 UNL     1       2.966  -1.246   0.424  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.908  -1.046   1.584  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.015  -0.087   1.343  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.676   0.892   0.262  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.295   0.498  -1.018  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.942  -0.558  -1.113  1.00  0.00           O  
HETATM   18  O2  UNL     1       5.147   1.321  -2.118  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.197   1.146   0.126  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.614  -0.829  -0.292  1.00  0.00           C  
HETATM   21  S2  UNL     1      -5.006   0.103  -0.000  1.00  0.00           S  
HETATM   22  C17 UNL     1      -6.204  -1.093  -0.105  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.476  -2.209  -0.368  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.118  -2.082  -0.466  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.296  -3.345  -0.691  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.495   2.758  -0.849  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.364   1.696  -1.762  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.981   3.444  -1.403  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.942   4.174   1.105  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.442   3.506   3.077  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.509  -1.867  -1.253  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.558  -0.769  -1.722  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.620  -1.912  -0.333  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.989  -0.112   1.216  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.831   1.194  -0.111  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.493  -1.877  -0.337  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.156  -1.901   0.818  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.356  -0.806   2.526  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.361  -2.062   1.773  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.964  -0.612   1.028  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.262   0.498   2.279  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.135   1.891   0.524  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.796   2.113  -2.223  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.060   1.833  -0.738  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.834   1.640   1.038  1.00  0.00           H  
HETATM   46  H21 UNL     1      -7.309  -1.005   0.010  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.045  -3.167  -0.492  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.421  -3.405  -0.072  1.00  0.00           H  
HETATM   49  H24 UNL     1      -3.937  -4.253  -0.481  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.054  -3.430  -1.755  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    6    6
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6
CONECT    6    7
CONECT    7    8    8   20
CONECT    8    9   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   19
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   19   42
CONECT   16   17   17   18
CONECT   18   43
CONECT   19   44   45
CONECT   20   21   24   24
CONECT   21   22
CONECT   22   23   23   46
CONECT   23   24   47
CONECT   24   25
CONECT   25   48   49   50
END

HMDB0244412
     RDKit          3D
3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.4515    2.4809   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.2053    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    3.1619    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.8570    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    1.2522    1.9222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.9973    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.2880   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9393   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.8529   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.1587    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.0634   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.2457    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -1.0457    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.0871    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.8921    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.4979   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -0.5577   -1.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    1.3214   -2.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    1.1456    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.8292   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.1029   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.0930   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4756   -2.2095   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185   -2.0824   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -3.3449   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    2.7576   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    1.6955   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.4440   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    4.1737    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    3.5056    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.8675   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.7687   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.9119   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.1123    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.1937   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.8766   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.9013    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -0.8060    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -2.0623    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.6117    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    0.4985    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.8906    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    2.1126   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.8334   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.6396    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087   -1.0054    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450   -3.1672   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -3.4045   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -4.2532   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -3.4305   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6  2  2  0
 19 11  1  0
 24 20  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₂S₂

Average Molecular Weight

375.55

Monoisotopic Molecular Weight

375.132671397

IUPAC Name

1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

Traditional Name

1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(SC=C1)C(=CCCN1CCCC(C1)C(O)=O)C1=C(C)C=CS1

InChI Identifier

InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)

InChI Key

PBJUNZJWGZTSKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxylic acids

Alternative Parents

Substituents

Piperidinecarboxylic acid
Thiophene
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Amino acid
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.98	ALOGPS
logP	2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.32 m³·mol⁻¹	ChemAxon
Polarizability	41.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.448	30932474
DeepCCS	[M-H]-	182.091	30932474
DeepCCS	[M-2H]-	216.261	30932474
DeepCCS	[M+Na]+	191.488	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.6	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-	CC1=C(SC=C1)C(=CCCN1CCCC(C1)C(O)=O)C1=C(C)C=CS1	4218.1	Standard polar	33892256
3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-	CC1=C(SC=C1)C(=CCCN1CCCC(C1)C(O)=O)C1=C(C)C=CS1	2882.6	Standard non polar	33892256
3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-	CC1=C(SC=C1)C(=CCCN1CCCC(C1)C(O)=O)C1=C(C)C=CS1	3182.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9421000000-a3d6cacc1c1eda797cdc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- GC-MS (TBDMS_1_1) - 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-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 10V, Positive-QTOF	splash10-004i-0019000000-85f99d6f70a9fbf994d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 20V, Positive-QTOF	splash10-0a4j-0049000000-db812ecf5f7fb1975926	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 40V, Positive-QTOF	splash10-0002-9032000000-b4c12faa49251f4425b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 10V, Negative-QTOF	splash10-00di-0009000000-75b21c9b910e4d5d90b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 20V, Negative-QTOF	splash10-00di-0039000000-b8393c7a9d1fdd48a1a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- 40V, Negative-QTOF	splash10-00r2-5294000000-26284b1d5f7adf9241ff	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

5267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5466

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-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- (HMDB0244412)

MOL for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D MOL for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D SDF for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D-SDF for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

PDB for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D PDB for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

SMILES for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

INCHI for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

Structure for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D Structure for HMDB0244412 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra