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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:58:02 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033254

Secondary Accession Numbers

HMDB33254

Metabolite Identification

Common Name

Comosin

Description

Comosin belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone. Comosin has been detected, but not quantified in, herbs and spices. This could make comosin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Comosin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307012D          

 27 29  0  0  0  0            999 V2000
    4.4189    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    3.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  2  0  0  0  0
 25  2  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0033254
     RDKit          3D
Comosin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.1698   -1.2573   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.2094   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.8770   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6001   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.2632   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -0.2058    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    0.1426    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.6447    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.0715    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    3.3885    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    3.9041    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    4.1963   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.0523    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.0514    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -0.4994    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.7676    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -1.3202    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -1.5917    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.6117   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.3574   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.6404   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.8027   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.5176   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.8651   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.4894    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.8236    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -1.1037    2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.2692   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -1.5250   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.0441   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.6496   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0606   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    2.1826    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.7517   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    3.1322   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.7705   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    4.2149    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.7048    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.0485    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5289    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -2.5303    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -2.0481   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -2.0383   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -0.4653    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408   -1.0926    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  7  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 25 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061307012D          

 27 29  0  0  0  0            999 V2000
    4.4189    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    3.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    3.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    2.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  2  0  0  0  0
 25  2  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033254

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3

> <INCHI_KEY>
IOLHWMMZYCBLRD-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62588972200109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.286355403999999

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776958699771734

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.881450595639615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.867857598962945

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
93.56689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-1-benzopyran-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033254
     RDKit          3D
Comosin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.1698   -1.2573   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.2094   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.8770   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6001   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.2632   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -0.2058    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    0.1426    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.6447    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.0715    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    3.3885    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    3.9041    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    4.1963   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.0523    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.0514    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -0.4994    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.7676    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -1.3202    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -1.5917    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.6117   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.3574   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.6404   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.8027   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.5176   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.8651   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.4894    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.8236    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -1.1037    2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.2692   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -1.5250   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.0441   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.6496   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0606   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    2.1826    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.7517   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    3.1322   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.7705   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    4.2149    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.7048    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.0485    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5289    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -2.5303    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -2.0481   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -2.0383   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -0.4653    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408   -1.0926    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  7  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 25 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.249   8.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.725   3.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.712   2.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.228   1.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.175   4.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.195   5.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.239   7.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.185   3.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.692   4.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.218   3.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.755   7.279   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.681   5.675   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.735   2.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.712   5.565   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   25                                                            
CONECT    3    4   11                                                       
CONECT    4    3   15                                                       
CONECT    5   11   13                                                       
CONECT    6   12   14                                                       
CONECT    7   12   16                                                       
CONECT    8   19   26                                                       
CONECT    9   19   27                                                       
CONECT   10    1   20   26                                                  
CONECT   11    3    5   19                                                  
CONECT   12    6    7   21                                                  
CONECT   13    5   15   22                                                  
CONECT   14    6   17   23                                                  
CONECT   15    4   13   25                                                  
CONECT   16    7   17   27                                                  
CONECT   17   14   16   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19    8    9   11   18                                             
CONECT   20   10                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   18                                                            
CONECT   25    2   15                                                       
CONECT   26    8   10                                                       
CONECT   27    9   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033254
HETATM    1  C1  UNL     1       6.170  -1.257  -1.641  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.634  -1.209  -0.348  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.303  -0.877  -0.183  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.522  -0.600  -1.259  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.176  -0.263  -1.108  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.614  -0.206   0.143  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.210   0.143   0.357  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.091   1.645   0.063  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.248   2.071   0.246  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.623   3.389   0.044  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.005   3.904   0.217  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.728   4.196  -0.311  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.137  -0.052   1.817  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.532   0.051   2.036  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.483  -0.499   1.211  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.769  -0.768   1.612  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.688  -1.320   0.750  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.006  -1.592   1.171  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.314  -1.612  -0.544  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.035  -1.357  -0.982  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.629  -1.640  -2.279  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.142  -0.803  -0.087  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.762  -0.518  -0.526  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.461  -0.865  -1.685  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.423  -0.489   1.215  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.751  -0.824   1.093  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.542  -1.104   2.178  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.144  -0.269  -2.145  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.252  -1.525  -1.554  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.667  -2.044  -2.213  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.980  -0.650  -2.244  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.657  -0.061  -2.012  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.814   2.183   0.673  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.354   1.752  -1.010  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.732   3.132  -0.118  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.143   4.770  -0.471  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.216   4.215   1.263  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.364   0.705   2.440  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.152  -1.048   2.204  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.034  -0.529   2.631  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.157  -2.530   1.571  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.060  -2.048  -1.205  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.223  -2.038  -2.967  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.066  -0.465   2.256  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.241  -1.093   3.134  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   25
CONECT    7    8   13   23
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   35   36   37
CONECT   13   14   38   39
CONECT   14   15
CONECT   15   16   16   22
CONECT   16   17   40
CONECT   17   18   19   19
CONECT   18   41
CONECT   19   20   42
CONECT   20   21   22   22
CONECT   21   43
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   26   44
CONECT   26   27
CONECT   27   45
END

HMDB0033254
     RDKit          3D
Comosin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.1698   -1.2573   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -1.2094   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.8770   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6001   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.2632   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -0.2058    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    0.1426    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    1.6447    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.0715    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    3.3885    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    3.9041    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    4.1963   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.0523    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.0514    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -0.4994    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.7676    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -1.3202    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -1.5917    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.6117   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.3574   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.6404   -2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.8027   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.5176   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.8651   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -0.4894    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.8236    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -1.1037    2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.2692   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -1.5250   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.0441   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.6496   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0606   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    2.1826    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.7517   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    3.1322   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.7705   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    4.2149    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.7048    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.0485    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5289    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1574   -2.5303    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -2.0481   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -2.0383   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -0.4653    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408   -1.0926    3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  7  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(Acetyloxy)methyl]-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
[5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetic acid	Generator

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.3414

Monoisotopic Molecular Weight

374.100167552

IUPAC Name

[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetate

Traditional Name

[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-1-benzopyran-3-yl]methyl acetate

CAS Registry Number

99877-69-7

SMILES

COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3

InChI Key

IOLHWMMZYCBLRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-hydroxy,4'-methoxyisoflavonoids

Alternative Parents

Substituents

3'-hydroxy,4'-methoxyisoflavonoid
Isoflavanol
Isoflavanone
Hydroxyisoflavonoid
Isoflavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033254)
Cell membrane (HMDB: HMDB0033254)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033254)

Source

Exogenous

Exogenous (HMDB: HMDB0033254)

Food

Food (HMDB: HMDB0033254)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033254)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033254)

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	140.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.29	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.57 m³·mol⁻¹	ChemAxon
Polarizability	36.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.401	31661259
DarkChem	[M-H]-	186.312	31661259
DeepCCS	[M+H]+	184.849	30932474
DeepCCS	[M-H]-	182.491	30932474
DeepCCS	[M-2H]-	216.638	30932474
DeepCCS	[M+Na]+	192.49	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.0	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.63 minutes	32390414
Predicted by Siyang on May 30, 2022	11.646 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2084.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	142.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	538.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	482.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	920.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	432.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1429.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	367.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	193.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Comosin	COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O	4732.7	Standard polar	33892256
Comosin	COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O	3081.9	Standard non polar	33892256
Comosin	COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O	3324.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Comosin,1TMS,isomer #1	COC1=CC=C(C2(COC(C)=O)COC3=CC(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C	3048.6	Semi standard non polar	33892256
Comosin,1TMS,isomer #2	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O	3053.8	Semi standard non polar	33892256
Comosin,1TMS,isomer #3	COC1=CC=C(C2(COC(C)=O)COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O	3081.3	Semi standard non polar	33892256
Comosin,2TMS,isomer #1	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C	2996.0	Semi standard non polar	33892256
Comosin,2TMS,isomer #2	COC1=CC=C(C2(COC(C)=O)COC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3034.9	Semi standard non polar	33892256
Comosin,2TMS,isomer #3	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O	3017.7	Semi standard non polar	33892256
Comosin,3TMS,isomer #1	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C	3019.4	Semi standard non polar	33892256
Comosin,1TBDMS,isomer #1	COC1=CC=C(C2(COC(C)=O)COC3=CC(O)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3303.7	Semi standard non polar	33892256
Comosin,1TBDMS,isomer #2	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O	3302.5	Semi standard non polar	33892256
Comosin,1TBDMS,isomer #3	COC1=CC=C(C2(COC(C)=O)COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O	3326.4	Semi standard non polar	33892256
Comosin,2TBDMS,isomer #1	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3470.1	Semi standard non polar	33892256
Comosin,2TBDMS,isomer #2	COC1=CC=C(C2(COC(C)=O)COC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3499.5	Semi standard non polar	33892256
Comosin,2TBDMS,isomer #3	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O	3486.3	Semi standard non polar	33892256
Comosin,3TBDMS,isomer #1	COC1=CC=C(C2(COC(C)=O)COC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	3654.7	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 - Comosin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9407000000-e6875fc47877ce073b12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comosin GC-MS (3 TMS) - 70eV, Positive	splash10-00mo-7240090000-8d09136010950bbf2996	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Comosin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Comosin 10V, Positive-QTOF	splash10-004i-0009000000-09e02ecb4276d8c15db2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 20V, Positive-QTOF	splash10-0fb9-0719000000-413de110ce15330ec29d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 40V, Positive-QTOF	splash10-0udl-4911000000-8679bc7c6e4c823f917d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 10V, Negative-QTOF	splash10-00di-2019000000-2e44c80e01759f5024ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 20V, Negative-QTOF	splash10-0fkc-4459000000-1f3065a56c3f28d6634f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 40V, Negative-QTOF	splash10-0f6x-9522000000-b382bc47fd8b24d85004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 10V, Negative-QTOF	splash10-0udi-0019000000-3563874681b5f45c47ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 20V, Negative-QTOF	splash10-0zg1-2493000000-740985bf12ca7b3c9d71	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 40V, Negative-QTOF	splash10-0a4i-9381000000-94f5972466513ce2b923	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 10V, Positive-QTOF	splash10-004i-0009000000-ced863fc8f33a27a3b82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 20V, Positive-QTOF	splash10-0f76-0913000000-c291464e20fe6c7a2ee3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Comosin 40V, Positive-QTOF	splash10-0pdm-4971000000-ecbe6bd2f338fcc3dbbd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011276

KNApSAcK ID

C00053925

Chemspider ID

10290019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21676269

PDB ID

Not Available

ChEBI ID

175798

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834211

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Comosin → 6-({3-[(acetyloxy)methyl]-7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Comosin → 6-({3-[(acetyloxy)methyl]-5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Comosin → 6-(5-{3-[(acetyloxy)methyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Comosin → 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydro-2H-1-benzopyran-4-one	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Comosin → (5-{3-[(acetyloxy)methyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}-2-methoxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Comosin (HMDB0033254)

MOL for HMDB0033254 (Comosin)

3D MOL for HMDB0033254 (Comosin)

3D SDF for HMDB0033254 (Comosin)

3D-SDF for HMDB0033254 (Comosin)

PDB for HMDB0033254 (Comosin)

3D PDB for HMDB0033254 (Comosin)

SMILES for HMDB0033254 (Comosin)

INCHI for HMDB0033254 (Comosin)

Structure for HMDB0033254 (Comosin)

3D Structure for HMDB0033254 (Comosin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions