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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:42:47 UTC

Update Date

2021-09-26 23:04:23 UTC

HMDB ID

HMDB0252037

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl biscoumacetate

Description

Ethyl biscoumacetate belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton. Ethyl biscoumacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl biscoumacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl biscoumacetate 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

  Mrv1572004061620022D          

 30 33  0  0  0  0            999 V2000
    2.5006   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  2  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0252037
     RDKit          3D
Ethyl biscoumacetate
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.9189    4.5299    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    3.5192    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    2.2799    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.0907   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    3.0816   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.7658   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.1132   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.3174    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.1407    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.8896    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.3267    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -1.9050    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -2.0311    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -1.6018   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0104   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.6033   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.0552   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.3501   -3.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.1682   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1797   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.4534    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.7633   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -0.4900    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -1.4977    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -2.7692    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -3.0577   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.0433   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.3053   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.4522   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.8257   -2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    4.0711    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    5.1859   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    5.1821    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    3.3223    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    3.8903    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8496   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.3703    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -1.2086    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.2463    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115   -2.4880    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.7136   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.7883    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.4990    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.2590    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -3.5576    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.0550   -0.7335 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 17  7  1  0
 29 19  1  0
 15 10  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

  Mrv1572004061620022D          

 30 33  0  0  0  0            999 V2000
    2.5006   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  2  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252037

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3

> <INCHI_KEY>
JCLHQFUTFHUXNN-UHFFFAOYSA-N

> <FORMULA>
C22H16O8

> <MOLECULAR_WEIGHT>
408.362

> <EXACT_MASS>
408.084517475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97888629716445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.6678783676666664

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.55610554044304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.822884030553499

> <JCHEM_PKA_STRONGEST_BASIC>
-6.689605904098842

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
104.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl biscoumacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252037
     RDKit          3D
Ethyl biscoumacetate
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.9189    4.5299    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    3.5192    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    2.2799    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.0907   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    3.0816   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.7658   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.1132   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.3174    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.1407    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.8896    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.3267    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -1.9050    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -2.0311    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -1.6018   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0104   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.6033   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.0552   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.3501   -3.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.1682   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1797   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.4534    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.7633   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -0.4900    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -1.4977    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -2.7692    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -3.0577   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.0433   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.3053   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.4522   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.8257   -2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    4.0711    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    5.1859   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    5.1821    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    3.3223    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    3.8903    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8496   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.3703    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -1.2086    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.2463    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115   -2.4880    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.7136   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.7883    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.4990    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.2590    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -3.5576    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.0550   -0.7335 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 17  7  1  0
 29 19  1  0
 15 10  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 06-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-16         0                                  
HETATM    1  C   UNK     0       4.668  -5.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668  -4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.668   5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.334   5.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.668  -3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.668   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334  -4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.334   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001   3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001  -3.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.667  -3.465   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.668   0.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.667   0.385   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.668  -1.155   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.865   1.316   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.001  -4.235   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.334  -3.465   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.667   2.695   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.667  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   28                                                       
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   13   18                                                  
CONECT   12    8   14   19                                                  
CONECT   13    9   11   29                                                  
CONECT   14   10   12   30                                                  
CONECT   15   16   17   20                                                  
CONECT   16   15   18   21                                                  
CONECT   17   15   19   22                                                  
CONECT   18   11   16   23                                                  
CONECT   19   12   17   24                                                  
CONECT   20   15   25   28                                                  
CONECT   21   16   26   29                                                  
CONECT   22   17   27   30                                                  
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28    2   20                                                       
CONECT   29   13   21                                                       
CONECT   30   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0252037
HETATM    1  C1  UNL     1      -0.919   4.530   0.695  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.055   3.519   1.220  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.019   2.280   0.556  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.191   2.091  -0.788  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.473   3.082  -1.500  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.092   0.766  -1.393  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.250   0.113  -1.185  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.645  -0.317   0.066  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.763  -0.141   1.092  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.885  -0.890   0.192  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.296  -1.327   1.443  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.535  -1.905   1.600  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.336  -2.031   0.492  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.936  -1.602  -0.742  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.677  -1.010  -0.921  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.302  -0.603  -2.102  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.120  -0.055  -2.234  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.740   0.350  -3.394  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.200  -0.168  -1.053  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.302   0.180  -0.299  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.418   1.453   0.175  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.278  -0.763  -0.030  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.397  -0.490   0.711  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.331  -1.498   0.934  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.180  -2.769   0.440  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.060  -3.058  -0.307  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.117  -2.043  -0.533  1.00  0.00           C  
HETATM   28  O7  UNL     1       2.053  -2.305  -1.238  1.00  0.00           O  
HETATM   29  C22 UNL     1       1.107  -1.452  -1.518  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.108  -1.826  -2.221  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.844   4.071   0.300  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.421   5.186  -0.059  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.224   5.182   1.540  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.202   3.322   2.291  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.082   3.890   1.175  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.177   0.850  -2.531  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.836  -0.370   2.052  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.634  -1.209   2.289  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.856  -2.246   2.579  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.312  -2.488   0.625  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.583  -1.714  -1.587  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.172   1.788   0.722  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.547   0.499   1.114  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.206  -1.259   1.521  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.913  -3.558   0.616  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.874  -4.055  -0.734  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19   36
CONECT    7    8    8   17
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   15
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   20   29
CONECT   20   21   22
CONECT   21   42
CONECT   22   23   23   27
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   26   45
CONECT   26   27   27   46
CONECT   27   28
CONECT   28   29
CONECT   29   30   30
END

HMDB0252037
     RDKit          3D
Ethyl biscoumacetate
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.9189    4.5299    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    3.5192    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    2.2799    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.0907   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    3.0816   -1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.7658   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.1132   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.3174    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.1407    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -0.8896    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.3267    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -1.9050    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -2.0311    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -1.6018   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767   -1.0104   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -0.6033   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.0552   -2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.3501   -3.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.1682   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.1797   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.4534    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.7633   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -0.4900    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -1.4977    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -2.7692    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -3.0577   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.0433   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -2.3053   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.4522   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.8257   -2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    4.0711    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    5.1859   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    5.1821    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    3.3223    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    3.8903    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.8496   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.3703    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -1.2086    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -2.2463    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115   -2.4880    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.7136   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.7883    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.4990    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.2590    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -3.5576    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.0550   -0.7335 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 17  7  1  0
 29 19  1  0
 15 10  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl biscoumacetic acid	Generator
Biscoumacetate, ethyl	MeSH
Pelentan	MeSH
Carbethoxydicoumarol	MeSH
Ethyl biscoumacetate	MeSH
Ethyldicoumarol	MeSH
Tromexan	MeSH
Ethyl 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetic acid	Generator

Chemical Formula

C₂₂H₁₆O₈

Average Molecular Weight

408.362

Monoisotopic Molecular Weight

408.084517475

IUPAC Name

ethyl 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetate

Traditional Name

ethyl biscoumacetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O

InChI Identifier

InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3

InChI Key

JCLHQFUTFHUXNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

4-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0252037)

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	2.18	ALOGPS
logP	1.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.95 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.136	30932474
DeepCCS	[M-H]-	186.779	30932474
DeepCCS	[M-2H]-	220.398	30932474
DeepCCS	[M+Na]+	195.627	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.4	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl biscoumacetate	CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O	4687.6	Standard polar	33892256
Ethyl biscoumacetate	CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O	2527.5	Standard non polar	33892256
Ethyl biscoumacetate	CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O	3517.1	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 - Ethyl biscoumacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1009000000-fa618d1c7e0f4833c3b9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TBDMS_2_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 - Ethyl biscoumacetate 10V, Positive-QTOF	splash10-0a4i-0017900000-a20dad80b109a421d82b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Positive-QTOF	splash10-0ly2-1198200000-addc37b735b37137667f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Positive-QTOF	splash10-0h90-1849000000-15211ebcc8b3025281d5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Negative-QTOF	splash10-0a4i-1006900000-5cb63ec8d9a0572eb515	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Negative-QTOF	splash10-03di-1519400000-ce50f9dda1d51b832014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Negative-QTOF	splash10-01ox-6923000000-00340b9b9979788a491d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Positive-QTOF	splash10-03di-0009300000-42a8e6556c968bcd7af7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Positive-QTOF	splash10-0229-0915100000-60e31b5e348096774950	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Positive-QTOF	splash10-00fr-3904000000-e4c228cf4365b0a35d2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Negative-QTOF	splash10-0a4i-0200900000-2f3725fdc22514d0e46b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Negative-QTOF	splash10-0a4i-0306900000-e53490706acb381d4bb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Negative-QTOF	splash10-05fr-2944000000-840e4e1252cc5088358a	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

DB08794

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl biscoumacetate

METLIN ID

Not Available

PubChem Compound

54685524

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 Ethyl biscoumacetate (HMDB0252037)

MOL for HMDB0252037 (Ethyl biscoumacetate)

3D MOL for HMDB0252037 (Ethyl biscoumacetate)

3D SDF for HMDB0252037 (Ethyl biscoumacetate)

3D-SDF for HMDB0252037 (Ethyl biscoumacetate)

PDB for HMDB0252037 (Ethyl biscoumacetate)

3D PDB for HMDB0252037 (Ethyl biscoumacetate)

SMILES for HMDB0252037 (Ethyl biscoumacetate)

INCHI for HMDB0252037 (Ethyl biscoumacetate)

Structure for HMDB0252037 (Ethyl biscoumacetate)

3D Structure for HMDB0252037 (Ethyl biscoumacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra