Hmdb loader
Survey

Showing metabocard for Triparanol (HMDB0259258)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:45:48 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259258
Secondary Accession NumbersNone
Metabolite Identification
Common NameTriparanol
Description2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triparanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triparanol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259258 (Triparanol)


  Mrv1572004221605232D          

 31 33  0  0  0  0            999 V2000
    3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -5.6052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 19 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259258 (Triparanol)

HMDB0259258
     RDKit          3D
TRIPARANOL
 63 65  0  0  0  0  0  0  0  0999 V2000
    6.1062   -2.5296   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -1.6313   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -0.3715   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    0.3864   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328    1.7259   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.3401   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.8081    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.4737    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1359    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.1008    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.3371    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    0.6549    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.3813    2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.0703    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    1.5006    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.9342    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.9301   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    3.2943   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.6578   -2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    3.1302   -4.1458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    1.6474   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    1.3035   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -0.8698    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.0297   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -2.1447   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.1509   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -4.3429   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -3.0215    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.8852    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.8979    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.1403    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -2.2077   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -2.5491   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -3.5318   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.4384    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -2.0840   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    0.4774    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -0.2037   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    1.8106   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    1.9442   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.5639   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.3302   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    1.2410   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -0.0330    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    1.5409    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.9340    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -1.3379    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.2308    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.2619    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    2.3649    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    3.5160    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    4.0917   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312    1.1286   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    0.5147   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -0.2805   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -2.2461   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -4.0725   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -5.1874   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -4.4945   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -3.8034    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.8019    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    2.7148    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.1366    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
 31  9  1  0
 22 16  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
M  END
Download

3D SDF for HMDB0259258 (Triparanol)


  Mrv1572004221605232D          

 31 33  0  0  0  0            999 V2000
    3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -5.6052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 19 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 18  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259258

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3

> <INCHI_KEY>
SYHDSBBKRLVLFF-UHFFFAOYSA-N

> <FORMULA>
C27H32ClNO2

> <MOLECULAR_WEIGHT>
438.01

> <EXACT_MASS>
437.212157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.46372731875335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
6.480374898333334

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.310831297341014

> <JCHEM_PKA_STRONGEST_BASIC>
9.317802087971172

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.44039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triparanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259258 (Triparanol)

HMDB0259258
     RDKit          3D
TRIPARANOL
 63 65  0  0  0  0  0  0  0  0999 V2000
    6.1062   -2.5296   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -1.6313   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -0.3715   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    0.3864   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328    1.7259   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.3401   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    0.8081    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    1.4737    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.1359    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.1008    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.3371    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524    0.6549    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.3813    2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.0703    3.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    1.5006    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.9342    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    2.9301   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886    3.2943   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.6578   -2.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    3.1302   -4.1458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    1.6474   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    1.3035   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -0.8698    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.0297   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -2.1447   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.1509   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -4.3429   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -3.0215    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -1.8852    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.8979    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.1403    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -2.2077   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -2.5491   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -3.5318   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.4384    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -2.0840   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    0.4774    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -0.2037   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    1.8106   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    1.9442   -2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    2.5639   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.3302   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    1.2410   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -0.0330    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    1.5409    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.9340    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -1.3379    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.2308    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    1.2619    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    2.3649    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    3.5160    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    4.0917   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312    1.1286   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    0.5147   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -0.2805   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -2.2461   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -4.0725   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -5.1874   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -4.4945   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -3.8034    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.8019    2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    2.7148    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.1366    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  2  0
 31  9  1  0
 22 16  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
M  END
Download

PDB for HMDB0259258 (Triparanol)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.462   4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.462   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.037  -0.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.369  -0.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.703  -3.025   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.162  -6.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.472  -7.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.036  -1.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.369  -3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.702  -1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.392  -2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.392  -7.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.702  -9.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.932   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.472  -5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.703  -1.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.702  -6.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.036  -3.025   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.932  -2.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.162  -9.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.392   0.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.702  -3.795   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      13.392 -10.463   0.000  0.00  0.00          Cl+0
HETATM   29  N   UNK     0       8.772   2.874   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      14.368  -4.565   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.622   1.540   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   21                                                            
CONECT    4    1   29                                                       
CONECT    5    2   29                                                       
CONECT    6   10   21                                                       
CONECT    7   11   21                                                       
CONECT    8   14   22                                                       
CONECT    9   15   22                                                       
CONECT   10    6   23                                                       
CONECT   11    7   23                                                       
CONECT   12   16   24                                                       
CONECT   13   17   24                                                       
CONECT   14    8   25                                                       
CONECT   15    9   25                                                       
CONECT   16   12   26                                                       
CONECT   17   13   26                                                       
CONECT   18   19   29                                                       
CONECT   19   18   31                                                       
CONECT   20   22   27                                                       
CONECT   21    3    6    7                                                  
CONECT   22    8    9   20                                                  
CONECT   23   10   11   27                                                  
CONECT   24   12   13   27                                                  
CONECT   25   14   15   28                                                  
CONECT   26   16   17   31                                                  
CONECT   27   20   23   24   30                                             
CONECT   28   25                                                            
CONECT   29    4    5   18                                                  
CONECT   30   27                                                            
CONECT   31   19   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END
Download

3D PDB for HMDB0259258 (Triparanol)

COMPND    HMDB0259258
HETATM    1  C1  UNL     1       6.106  -2.530  -0.970  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.153  -1.631  -0.234  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.010  -0.372  -0.893  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.215   0.386  -0.816  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.133   1.726  -1.490  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.823   0.340  -0.471  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.880   0.808   0.938  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.757   1.474   1.319  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.446   1.136   1.462  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.887  -0.101   1.256  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.472  -0.337   1.426  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.352   0.655   1.815  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.789   0.381   2.022  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.045   0.070   3.378  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.724   1.501   1.669  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.754   1.934   0.274  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.994   2.930  -0.250  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.089   3.294  -1.605  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.953   2.658  -2.447  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -4.058   3.130  -4.146  1.00  0.00          CL  
HETATM   21  C17 UNL     1      -4.734   1.647  -1.941  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.630   1.303  -0.618  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.185  -0.870   1.258  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.843  -1.030  -0.069  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.206  -2.145  -0.769  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.927  -3.151  -0.174  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.289  -4.343  -1.002  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.280  -3.021   1.140  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.906  -1.885   1.839  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.796   1.898   2.026  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.541   2.140   1.859  1.00  0.00           C  
HETATM   32  H1  UNL     1       6.246  -2.208  -2.037  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.119  -2.549  -0.522  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.634  -3.532  -1.032  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.600  -1.438   0.764  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.152  -2.084  -0.077  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.617   0.477   0.231  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.001  -0.204  -1.367  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.273   1.811  -2.196  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.044   1.944  -2.116  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.098   2.564  -0.734  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.977  -0.330  -0.629  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.641   1.241  -1.111  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.114  -0.033   1.653  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.744   1.541   1.011  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.508  -0.934   0.969  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.879  -1.338   1.262  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.201   0.231   3.864  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.773   1.262   2.015  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.451   2.365   2.360  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.291   3.516   0.308  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.477   4.092  -2.016  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.431   1.129  -2.604  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.259   0.515  -0.259  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.264  -0.280  -0.604  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.926  -2.246  -1.810  1.00  0.00           H  
HETATM   57  H26 UNL     1      -5.253  -4.072  -1.503  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.420  -5.187  -0.312  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.484  -4.494  -1.752  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.844  -3.803   1.618  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.199  -1.802   2.891  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.458   2.715   2.349  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.918   3.137   2.039  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    6
CONECT    4    5   37   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9
CONECT    9   10   10   31
CONECT   10   11   46
CONECT   11   12   12   47
CONECT   12   13   30
CONECT   13   14   15   23
CONECT   14   48
CONECT   15   16   49   50
CONECT   16   17   17   22
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   21
CONECT   21   22   22   53
CONECT   22   54
CONECT   23   24   24   29
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27   28
CONECT   27   57   58   59
CONECT   28   29   29   60
CONECT   29   61
CONECT   30   31   31   62
CONECT   31   63
END
Download

SMILES for HMDB0259258 (Triparanol)

CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1
Download

INCHI for HMDB0259258 (Triparanol)

InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
MER29MeSH
MER 29MeSH
MetasqualeneMeSH
TriparanolMeSH
MER-29MeSH
Chemical FormulaC27H32ClNO2
Average Molecular Weight438.01
Monoisotopic Molecular Weight437.212157
IUPAC Name2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-(4-methylphenyl)ethan-1-ol
Traditional Nametriparanol
CAS Registry NumberNot Available
SMILES
CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3
InChI KeySYHDSBBKRLVLFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Diphenylmethane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Chlorobenzene
  • Toluene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Alcohol
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.76ALOGPS
logP6.48ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity130.44 m³·mol⁻¹ChemAxon
Polarizability50.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+207.71830932474
DeepCCS[M-H]-205.3630932474
DeepCCS[M-2H]-239.33830932474
DeepCCS[M+Na]+214.56730932474
AllCCS[M+H]+209.432859911
AllCCS[M+H-H2O]+207.432859911
AllCCS[M+NH4]+211.332859911
AllCCS[M+Na]+211.832859911
AllCCS[M-H]-194.932859911
AllCCS[M+Na-2H]-194.532859911
AllCCS[M+HCOO]-194.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TRIPARANOLCCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C14386.2Standard polar33892256
TRIPARANOLCCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C13231.3Standard non polar33892256
TRIPARANOLCCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C13364.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Triparanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-7893100000-ce3cd029ada78f6d2e272021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triparanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triparanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Triparanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triparanol 10V, Positive-QTOFsplash10-000i-1102900000-4bc64955d972e67790eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triparanol 20V, Positive-QTOFsplash10-0udr-4916300000-5a75c39e2ed2a7dea9842016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triparanol 40V, Positive-QTOFsplash10-0fmi-9723100000-2d93bf09761b846f57882016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triparanol 10V, Negative-QTOFsplash10-000i-0012900000-f0e33871bc5cfa1ae5262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triparanol 20V, Negative-QTOFsplash10-000l-8439600000-6ab9628b8867e895ead02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triparanol 40V, Negative-QTOFsplash10-0006-9233000000-87af44e61435d0cb648a2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6288
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]