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Showing metabocard for Coumestan (HMDB0250498)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:31:41 UTC
Update Date2021-09-26 23:01:58 UTC
HMDB IDHMDB0250498
Secondary Accession NumbersNone
Metabolite Identification
Common NameCoumestan
DescriptionCoumestan belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Coumestan is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Coumestan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Coumestan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Coumestan 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250498 (Coumestan)

  Mrv1652309112109312D          

 18 21  0  0  0  0            999 V2000
    5.0376    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
Download

3D MOL for HMDB0250498 (Coumestan)

HMDB0250498
     RDKit          3D
Coumestan
 26 29  0  0  0  0  0  0  0  0999 V2000
    0.3612   -3.0634    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.9778    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.9687   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.8465   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.8536   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    0.2994   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.5014   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.5303   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.3599   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    0.3790   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.3554    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.8806    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.4480    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    0.7066    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.6663    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.2706    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.4973    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.8107    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.7912   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    0.2801   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    2.4541   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.4845   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.5235    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    1.1731    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.2783    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.3514    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  2  1  0
  9  4  1  0
 18 10  2  0
 17 12  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  END
Download

3D SDF for HMDB0250498 (Coumestan)

  Mrv1652309112109312D          

 18 21  0  0  0  0            999 V2000
    5.0376    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250498

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1OC2=CC=CC=C2C2=C1C1=CC=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H

> <INCHI_KEY>
JBIZUYWOIKFETJ-UHFFFAOYSA-N

> <FORMULA>
C15H8O3

> <MOLECULAR_WEIGHT>
236.226

> <EXACT_MASS>
236.047344118

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.20864114192806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.004451965666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1209148631476933

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
65.65770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250498 (Coumestan)

HMDB0250498
     RDKit          3D
Coumestan
 26 29  0  0  0  0  0  0  0  0999 V2000
    0.3612   -3.0634    0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.9778    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -1.9687   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -0.8465   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.8536   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    0.2994   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.5014   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.5303   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.3599   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    0.3790   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.3554    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.8806    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.4480    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    0.7066    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.6663    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -1.2706    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.4973    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.8107    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.7912   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    0.2801   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    2.4541   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    2.4845   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.5235    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    1.1731    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.2783    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.3514    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  2  1  0
  9  4  1  0
 18 10  2  0
 17 12  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  END
Download

PDB for HMDB0250498 (Coumestan)

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       9.404   1.603   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.477   0.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.181  -0.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.812  -0.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.739   1.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.035   2.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.254   1.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.409   0.594   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.372  -0.607   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.871   0.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.026  -0.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.489  -0.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.204   0.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.641   2.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.179   2.057   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.024   3.345   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.561   3.257   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.406   4.544   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    7   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END
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3D PDB for HMDB0250498 (Coumestan)

COMPND    HMDB0250498
HETATM    1  O1  UNL     1       0.361  -3.063   0.078  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.276  -1.978   0.028  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.595  -1.969  -0.047  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.282  -0.846  -0.101  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.661  -0.854  -0.180  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.416   0.299  -0.238  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.717   1.501  -0.215  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.339   1.530  -0.137  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.602   0.360  -0.079  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.225   0.379  -0.001  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.623   1.355   0.034  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.862   0.881   0.110  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.110   1.448   0.174  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.279   0.707   0.250  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.161  -0.666   0.262  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.922  -1.271   0.200  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.789  -0.497   0.125  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.448  -0.811   0.053  1.00  0.00           C  
HETATM   19  H1  UNL     1      -4.193  -1.791  -0.197  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.501   0.280  -0.299  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.250   2.454  -0.258  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.829   2.484  -0.121  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.185   2.523   0.163  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.260   1.173   0.299  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.050  -1.278   0.320  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.835  -2.351   0.209  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10
CONECT   10   11   18   18
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   16   25
CONECT   16   17   17   26
CONECT   17   18
END
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SMILES for HMDB0250498 (Coumestan)

O=C1OC2=CC=CC=C2C2=C1C1=CC=CC=C1O2
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INCHI for HMDB0250498 (Coumestan)

InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6H-Benzofuro(3,2-c)(1)benzopyran-6-oneChEBI
Benzofurano(3',2':3,4)coumarinChEBI
(1)Benzoxolo(3,2-c)chromen-6-oneHMDB
Chemical FormulaC15H8O3
Average Molecular Weight236.226
Monoisotopic Molecular Weight236.047344118
IUPAC Name8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
Traditional Name8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
CAS Registry NumberNot Available
SMILES
O=C1OC2=CC=CC=C2C2=C1C1=CC=CC=C1O2
InChI Identifier
InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H
InChI KeyJBIZUYWOIKFETJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassCoumestans
Direct ParentCoumestans
Alternative Parents
Substituents
  • Coumestan
  • Angular furanocoumarin
  • Furanocoumarin
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Furopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 IDC00002514
Chemspider ID553855
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCoumestan
METLIN IDNot Available
PubChem Compound638309
PDB IDNot Available
ChEBI ID72578
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 ]