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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:30:16 UTC

Update Date

2021-09-26 23:01:56 UTC

HMDB ID

HMDB0250475

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corylifol A

Description

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl]-7-hydroxy-4H-chromen-4-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on 3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl]-7-hydroxy-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corylifol a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corylifol A 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


  Mrv1533004171516212D          

 29 31  0  0  0  0            999 V2000
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579   -1.6500    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
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0250475
     RDKit          3D
Corylifol A
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.1856   -0.6877   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.5487   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    1.4808   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.8031   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -0.1125   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.5867    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.5001    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -2.7890   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.3130    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.1723    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.5292    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2948    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.9229    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.6459    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6059    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    0.3462    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881    0.1101    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -0.1616    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299   -0.4109    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.6866    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878   -0.3956   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -0.1208   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153    0.1324   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.4022   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.4304   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.8008   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.0620   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    1.4081   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.6603   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.5500   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -0.7531   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -0.6580   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    2.4673   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    1.0550   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.6222    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.7193    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -0.9826   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    0.4128   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.2893    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.1619    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -3.4862    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.5294   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -3.2265   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -2.0980    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361   -0.5233    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.5060    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3976    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.8001    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -0.1811    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7733   -0.0036    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180   -0.5904   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -0.0969   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    2.2713   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    2.7562   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.2941   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 11  1  0
 24 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END


  Mrv1533004171516212D          

 29 31  0  0  0  0            999 V2000
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -2.8579   -1.6500    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
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 28  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250475

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3

> <INCHI_KEY>
ZBHUUXLHDOUMKM-UHFFFAOYSA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.479

> <EXACT_MASS>
390.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78911380943181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl]-7-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
6.118718985666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.769257104760522

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.47598632370059

> <JCHEM_PKA_STRONGEST_BASIC>
-5.336113723105576

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
117.74739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl]-7-hydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250475
     RDKit          3D
Corylifol A
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.1856   -0.6877   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.5487   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    1.4808   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.8031   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -0.1125   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.5867    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.5001    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -2.7890   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.3130    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.1723    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.5292    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2948    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.9229    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.6459    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6059    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    0.3462    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881    0.1101    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -0.1616    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299   -0.4109    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.6866    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878   -0.3956   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -0.1208   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153    0.1324   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.4022   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.4304   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.8008   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.0620   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    1.4081   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.6603   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.5500   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -0.7531   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -0.6580   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    2.4673   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    1.0550   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.6222    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.7193    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -0.9826   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    0.4128   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.2893    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.1619    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -3.4862    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.5294   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -3.2265   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -2.0980    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361   -0.5233    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.5060    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3976    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.8001    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -0.1811    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7733   -0.0036    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180   -0.5904   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -0.0969   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    2.2713   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    2.7562   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.2941   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 11  1  0
 24 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   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  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   16   27                                                  
CONECT   27   26                                                            
CONECT   28    6                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0250475
HETATM    1  C1  UNL     1       7.186  -0.688  -1.369  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.862   0.549  -0.600  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.928   1.481  -0.173  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.600   0.803  -0.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.487  -0.112  -0.713  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.812  -0.587   0.561  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.702  -1.500   0.311  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.019  -2.789  -0.452  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.488  -1.313   0.678  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.948  -0.172   1.415  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.139   0.529   0.667  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.482   0.295   0.950  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.486   0.923   0.244  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.893   0.646   0.549  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.346   0.606   1.852  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.600   0.346   2.135  1.00  0.00           O  
HETATM   17  C16 UNL     1      -6.488   0.110   1.182  1.00  0.00           C  
HETATM   18  C17 UNL     1      -7.792  -0.162   1.488  1.00  0.00           C  
HETATM   19  C18 UNL     1      -8.730  -0.411   0.512  1.00  0.00           C  
HETATM   20  O2  UNL     1     -10.052  -0.687   0.828  1.00  0.00           O  
HETATM   21  C19 UNL     1      -8.388  -0.396  -0.823  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.072  -0.121  -1.122  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.115   0.132  -0.142  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.812   0.402  -0.451  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.437   0.430  -1.660  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.154   1.801  -0.760  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.827   2.062  -1.072  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.174   1.408  -0.339  1.00  0.00           C  
HETATM   29  O4  UNL     1       1.480   1.660  -0.640  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.842  -1.550  -0.745  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.288  -0.753  -1.555  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.638  -0.658  -2.311  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.861   2.467  -0.648  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.910   1.055  -0.473  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.981   1.622   0.923  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.392   1.719   0.264  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.960  -0.983  -1.227  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.776   0.413  -1.373  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.496   0.289   1.112  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.625  -1.162   1.104  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.594  -3.486   0.178  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.646  -2.529  -1.343  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.050  -3.226  -0.755  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.734  -2.098   0.418  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.436  -0.523   2.375  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.719   0.506   1.763  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.709  -0.398   1.744  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.613   0.800   2.624  1.00  0.00           H  
HETATM   49  H20 UNL     1      -8.095  -0.181   2.519  1.00  0.00           H  
HETATM   50  H21 UNL     1     -10.773  -0.004   0.923  1.00  0.00           H  
HETATM   51  H22 UNL     1      -9.118  -0.590  -1.587  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.749  -0.097  -2.164  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.977   2.271  -1.286  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.577   2.756  -1.866  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.791   2.294  -1.367  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9    9
CONECT    8   41   42   43
CONECT    9   10   44
CONECT   10   11   45   46
CONECT   11   12   12   28
CONECT   12   13   47
CONECT   13   14   26   26
CONECT   14   15   15   24
CONECT   15   16   48
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   49
CONECT   19   20   21   21
CONECT   20   50
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   53
CONECT   27   28   28   54
CONECT   28   29
CONECT   29   55
END

HMDB0250475
     RDKit          3D
Corylifol A
 55 57  0  0  0  0  0  0  0  0999 V2000
    7.1856   -0.6877   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    0.5487   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    1.4808   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.8031   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -0.1125   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.5867    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.5001    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -2.7890   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.3130    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.1723    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.5292    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.2948    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.9229    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.6459    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.6059    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    0.3462    2.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881    0.1101    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7922   -0.1616    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299   -0.4109    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -0.6866    0.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878   -0.3956   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718   -0.1208   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1153    0.1324   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.4022   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369    0.4304   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    1.8008   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.0620   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    1.4081   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.6603   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.5500   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2881   -0.7531   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377   -0.6580   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    2.4673   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    1.0550   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.6222    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.7193    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -0.9826   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    0.4128   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.2893    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.1619    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -3.4862    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.5294   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -3.2265   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -2.0980    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361   -0.5233    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.5060    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.3976    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.8001    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948   -0.1811    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7733   -0.0036    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180   -0.5904   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486   -0.0969   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    2.2713   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    2.7562   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.2941   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 11  1  0
 24 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₄

Average Molecular Weight

390.479

Monoisotopic Molecular Weight

390.183109317

IUPAC Name

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl]-7-hydroxy-4H-chromen-4-one

Traditional Name

3-[3-(3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl]-7-hydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O

InChI Identifier

InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3

InChI Key

ZBHUUXLHDOUMKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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)

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	5.76	ALOGPS
logP	6.12	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.48	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.75 m³·mol⁻¹	ChemAxon
Polarizability	44.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.14	30932474
DeepCCS	[M-H]-	187.782	30932474
DeepCCS	[M-2H]-	221.933	30932474
DeepCCS	[M+Na]+	198.194	30932474
AllCCS	[M+H]+	198.5	32859911
AllCCS	[M+H-H2O]+	196.0	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	195.1	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corylifol A	CC(C)=CCCC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O	4836.3	Standard polar	33892256
Corylifol A	CC(C)=CCCC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O	3293.0	Standard non polar	33892256
Corylifol A	CC(C)=CCCC(C)=CCC1=CC(=CC=C1O)C1=COC2=CC(O)=CC=C2C1=O	3726.3	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 - Corylifol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0690-5229000000-f1fe005f3ae1e699f3af	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corylifol A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Corylifol A 10V, Positive-QTOF	splash10-0006-0029000000-00f3b53516b4c85f524c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corylifol A 20V, Positive-QTOF	splash10-066r-8096000000-fc39d6f1a6264455d279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corylifol A 40V, Positive-QTOF	splash10-014i-5192000000-58bc3e2e5bfd48587a13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corylifol A 10V, Negative-QTOF	splash10-000i-0009000000-2a124c98a1b7c071c0a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corylifol A 20V, Negative-QTOF	splash10-00kr-0089000000-173fd91a5ccece50814c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corylifol A 40V, Negative-QTOF	splash10-004i-0192000000-a67cd08935633e06d550	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57578897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90816564

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 Corylifol A (HMDB0250475)

MOL for HMDB0250475 (Corylifol A)

3D MOL for HMDB0250475 (Corylifol A)

3D SDF for HMDB0250475 (Corylifol A)

3D-SDF for HMDB0250475 (Corylifol A)

PDB for HMDB0250475 (Corylifol A)

3D PDB for HMDB0250475 (Corylifol A)

SMILES for HMDB0250475 (Corylifol A)

INCHI for HMDB0250475 (Corylifol A)

Structure for HMDB0250475 (Corylifol A)

3D Structure for HMDB0250475 (Corylifol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra