Hmdb loader

Showing metabocard for Ethyl biscoumacetate (HMDB0252037)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:42:47 UTC
Update Date2021-09-26 23:04:23 UTC
HMDB IDHMDB0252037
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl biscoumacetate
DescriptionEthyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252037 (Ethyl biscoumacetate)


  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
Download

3D MOL for HMDB0252037 (Ethyl biscoumacetate)

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
Download

3D SDF for HMDB0252037 (Ethyl biscoumacetate)


  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

$$$$
Download

3D-SDF for HMDB0252037 (Ethyl biscoumacetate)

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
Download

PDB for HMDB0252037 (Ethyl biscoumacetate)

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
Download

3D PDB for HMDB0252037 (Ethyl biscoumacetate)

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
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SMILES for HMDB0252037 (Ethyl biscoumacetate)

CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O
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INCHI for HMDB0252037 (Ethyl biscoumacetate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl biscoumacetic acidGenerator
Biscoumacetate, ethylMeSH
PelentanMeSH
CarbethoxydicoumarolMeSH
Ethyl biscoumacetateMeSH
EthyldicoumarolMeSH
TromexanMeSH
Ethyl 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetic acidGenerator
Chemical FormulaC22H16O8
Average Molecular Weight408.362
Monoisotopic Molecular Weight408.084517475
IUPAC Nameethyl 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetate
Traditional Nameethyl biscoumacetate
CAS Registry NumberNot 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 KeyJCLHQFUTFHUXNN-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent4-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 FrameworkAromatic heteropolycyclic 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
logP2.18ALOGPS
logP1.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.95 m³·mol⁻¹ChemAxon
Polarizability39.98 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+189.13630932474
DeepCCS[M-H]-186.77930932474
DeepCCS[M-2H]-220.39830932474
DeepCCS[M+Na]+195.62730932474
AllCCS[M+H]+195.432859911
AllCCS[M+H-H2O]+192.432859911
AllCCS[M+NH4]+198.132859911
AllCCS[M+Na]+198.932859911
AllCCS[M-H]-195.032859911
AllCCS[M+Na-2H]-194.732859911
AllCCS[M+HCOO]-194.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl biscoumacetateCCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O4687.6Standard polar33892256
Ethyl biscoumacetateCCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O2527.5Standard non polar33892256
Ethyl biscoumacetateCCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O3517.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1009000000-fa618d1c7e0f4833c3b92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl biscoumacetate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Positive-QTOFsplash10-0a4i-0017900000-a20dad80b109a421d82b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Positive-QTOFsplash10-0ly2-1198200000-addc37b735b37137667f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Positive-QTOFsplash10-0h90-1849000000-15211ebcc8b3025281d52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Negative-QTOFsplash10-0a4i-1006900000-5cb63ec8d9a0572eb5152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Negative-QTOFsplash10-03di-1519400000-ce50f9dda1d51b8320142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Negative-QTOFsplash10-01ox-6923000000-00340b9b9979788a491d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Positive-QTOFsplash10-03di-0009300000-42a8e6556c968bcd7af72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Positive-QTOFsplash10-0229-0915100000-60e31b5e3480967749502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Positive-QTOFsplash10-00fr-3904000000-e4c228cf4365b0a35d2e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 10V, Negative-QTOFsplash10-0a4i-0200900000-2f3725fdc22514d0e46b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 20V, Negative-QTOFsplash10-0a4i-0306900000-e53490706acb381d4bb02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl biscoumacetate 40V, Negative-QTOFsplash10-05fr-2944000000-840e4e1252cc5088358a2021-10-12Wishart 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 IDDB08794
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl biscoumacetate
METLIN IDNot Available
PubChem Compound54685524
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 ]