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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:20 UTC

Update Date

2021-09-26 23:09:01 UTC

HMDB ID

HMDB0254775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid

Description

2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid, also known as MK 410, sodium salt, belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Based on a literature review very few articles have been published on 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[5-methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic 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


  Mrv1652309112116132D          

 26 28  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 O   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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0254775
     RDKit          3D
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic ...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.0182    4.0250   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    2.6882   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631    2.1580   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    2.9155   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.2747    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.8842    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.1314    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.7499   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.2259    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.3438    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -3.1811    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -2.1653   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -2.2923   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.8370   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -1.2268    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.4389    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.0615    0.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.4017    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.2485    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.1262   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.2564   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.0077   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -0.1762   -1.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    0.1474   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.3766    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5008    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    4.6644    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    4.2138   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    4.5048   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.0145   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.9105    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.1781   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -3.1259   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -4.1042    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -2.6001    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.4473    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -1.8357   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -2.1851    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -3.0950    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.0196   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.4968    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.1162    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -0.3202   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.5674   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    1.0298    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -0.7170    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    0.4585   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    0.5789    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.7979    1.8606 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  8  3  1  0
 26 19  1  0
 17  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv1652309112116132D          

 26 28  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 O   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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254775

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(CC1=CC=C(SC)C=C1)C(C)=C2C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3S/c1-13(21(23)24)20-14(2)22(12-15-5-8-17(26-4)9-6-15)19-10-7-16(25-3)11-18(19)20/h5-11,13H,12H2,1-4H3,(H,23,24)

> <INCHI_KEY>
QTUGRCJHUSVWGW-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3S

> <MOLECULAR_WEIGHT>
369.48

> <EXACT_MASS>
369.139864779

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97632946972533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methoxy-2-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.870998755333334

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.35255652120651

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830665442054479

> <JCHEM_POLAR_SURFACE_AREA>
51.46

> <JCHEM_REFRACTIVITY>
106.9077

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methoxy-2-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254775
     RDKit          3D
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic ...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.0182    4.0250   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    2.6882   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631    2.1580   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    2.9155   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.2747    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.8842    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.1314    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.7499   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.2259    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.3438    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -3.1811    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -2.1653   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -2.2923   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.8370   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -1.2268    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.4389    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.0615    0.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.4017    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.2485    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.1262   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.2564   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.0077   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -0.1762   -1.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    0.1474   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.3766    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5008    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    4.6644    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    4.2138   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    4.5048   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.0145   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.9105    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.1781   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -3.1259   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -4.1042    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -2.6001    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.4473    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -1.8357   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -2.1851    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -3.0950    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.0196   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.4968    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.1162    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -0.3202   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.5674   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    1.0298    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -0.7170    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    0.4585   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    0.5789    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.7979    1.8606 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  8  3  1  0
 26 19  1  0
 17  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  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      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.787   0.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -6.769   2.688   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -7.245   4.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.793  -4.838   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.189  -6.622   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    4                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0254775
HETATM    1  C1  UNL     1      -5.018   4.025  -0.548  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.691   2.688  -0.508  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.463   2.158  -0.275  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.337   2.916  -0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.143   2.275   0.158  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.009   0.884   0.236  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.125   0.131   0.049  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.327   0.750  -0.202  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.848  -1.226   0.274  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.773  -2.344   0.023  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.127  -3.181   1.242  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.863  -2.165  -0.911  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.052  -2.292  -0.563  1.00  0.00           O  
HETATM   14  O3  UNL     1      -3.613  -1.837  -2.269  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.510  -1.227   0.595  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.299  -2.439   0.855  1.00  0.00           C  
HETATM   17  N1  UNL     1      -0.009   0.061   0.572  1.00  0.00           N  
HETATM   18  C14 UNL     1       1.294   0.402   0.992  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.451   0.249   0.141  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.568  -0.126  -1.151  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.817  -0.256  -1.772  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.996  -0.008  -1.094  1.00  0.00           C  
HETATM   23  S1  UNL     1       6.620  -0.176  -1.810  1.00  0.00           S  
HETATM   24  C19 UNL     1       7.919   0.147  -0.592  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.882   0.377   0.218  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.688   0.501   0.815  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.341   4.664   0.092  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.032   4.214  -0.052  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.057   4.505  -1.522  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.409   4.015  -0.128  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.250   2.910   0.301  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.221   0.178  -0.353  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.071  -3.126  -0.553  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.612  -4.104   0.890  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.949  -2.600   1.825  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.320  -3.447   1.917  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.397  -1.836  -2.883  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.296  -2.185   1.283  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.174  -3.095   1.576  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.453  -3.020  -0.092  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.302   1.497   1.336  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.540  -0.116   2.002  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.655  -0.320  -1.691  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.901  -0.567  -2.821  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.647   1.030   0.064  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.100  -0.717   0.088  1.00  0.00           H  
HETATM   47  H21 UNL     1       8.843   0.458  -1.133  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.817   0.579   0.775  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.653   0.798   1.861  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   17
CONECT    7    8    8    9
CONECT    8   32
CONECT    9   10   15   15
CONECT   10   11   12   33
CONECT   11   34   35   36
CONECT   12   13   13   14
CONECT   14   37
CONECT   15   16   17
CONECT   16   38   39   40
CONECT   17   18
CONECT   18   19   41   42
CONECT   19   20   20   26
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   25
CONECT   23   24
CONECT   24   45   46   47
CONECT   25   26   26   48
CONECT   26   49
END

HMDB0254775
     RDKit          3D
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic ...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.0182    4.0250   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    2.6882   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631    2.1580   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    2.9155   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.2747    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.8842    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.1314    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    0.7499   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481   -1.2259    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.3438    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -3.1811    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630   -2.1653   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -2.2923   -0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -1.8370   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -1.2268    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -2.4389    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.0615    0.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.4017    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.2485    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.1262   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.2564   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.0077   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -0.1762   -1.8101 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    0.1474   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.3766    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.5008    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    4.6644    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318    4.2138   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    4.5048   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.0145   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.9105    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.1781   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -3.1259   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -4.1042    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -2.6001    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.4473    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -1.8357   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -2.1851    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -3.0950    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.0196   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.4968    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.1162    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -0.3202   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -0.5674   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    1.0298    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -0.7170    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    0.4585   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    0.5789    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.7979    1.8606 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  8  3  1  0
 26 19  1  0
 17  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoate	Generator
2-[5-Methoxy-2-methyl-1-[(4-methylsulphanylphenyl)methyl]indol-3-yl]propanoate	Generator
2-[5-Methoxy-2-methyl-1-[(4-methylsulphanylphenyl)methyl]indol-3-yl]propanoic acid	Generator
MK 410, (+)-Isomer	MeSH
MK 410, Sodium salt	MeSH
MK 410, Sodium salt, (+)-isomer	MeSH
MK 410, Sodium salt, (-)-isomer	MeSH

Chemical Formula

C₂₁H₂₃NO₃S

Average Molecular Weight

369.48

Monoisotopic Molecular Weight

369.139864779

IUPAC Name

2-(5-methoxy-2-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}-1H-indol-3-yl)propanoic acid

Traditional Name

2-(5-methoxy-2-methyl-1-{[4-(methylsulfanyl)phenyl]methyl}indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N(CC1=CC=C(SC)C=C1)C(C)=C2C(C)C(O)=O

InChI Identifier

InChI=1S/C21H23NO3S/c1-13(21(23)24)20-14(2)22(12-15-5-8-17(26-4)9-6-15)19-10-7-16(25-3)11-18(19)20/h5-11,13H,12H2,1-4H3,(H,23,24)

InChI Key

QTUGRCJHUSVWGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
N-alkylindole
3-alkylindole
Indole
Aryl thioether
Anisole
Phenol ether
Thiophenol ether
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Sulfenyl compound
Thioether
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.58	ALOGPS
logP	4.87	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	40.98 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]+	187.688	30932474
DeepCCS	[M-H]-	185.33	30932474
DeepCCS	[M-2H]-	219.606	30932474
DeepCCS	[M+Na]+	195.061	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	187.9	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid	COC1=CC2=C(C=C1)N(CC1=CC=C(SC)C=C1)C(C)=C2C(C)C(O)=O	4569.8	Standard polar	33892256
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid	COC1=CC2=C(C=C1)N(CC1=CC=C(SC)C=C1)C(C)=C2C(C)C(O)=O	3097.5	Standard non polar	33892256
2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid	COC1=CC2=C(C=C1)N(CC1=CC=C(SC)C=C1)C(C)=C2C(C)C(O)=O	3207.6	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 - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-1439000000-6ec9b823806bf863cbea	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid 10V, Positive-QTOF	splash10-00di-0009000000-3e8e4a3684ca5773b5c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid 20V, Positive-QTOF	splash10-00di-1229000000-4f70a45182d2035765bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid 40V, Positive-QTOF	splash10-002v-4592000000-a6988c3bb90da18e8e76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid 10V, Negative-QTOF	splash10-014i-0009000000-d394eaabdd008dcbbb6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid 20V, Negative-QTOF	splash10-05tr-0469000000-35b79b00df16f963b48b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid 40V, Negative-QTOF	splash10-0a4i-0569000000-7a612b9b01003359f38d	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

4954102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451644

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-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid (HMDB0254775)

MOL for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D MOL for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D SDF for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D-SDF for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

PDB for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D PDB for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

SMILES for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

INCHI for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

Structure for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

3D Structure for HMDB0254775 (2-[5-Methoxy-2-methyl-1-[(4-methylsulfanylphenyl)methyl]indol-3-yl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra