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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:47:06 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034010

Secondary Accession Numbers

HMDB34010

Metabolite Identification

Common Name

4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan

Description

4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan belongs to the class of organic compounds known as 2'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C2' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Thus, 4',7-dihydroxy-2'-methoxy-3'-prenylisoflavan is considered to be a flavonoid. 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan has been detected, but not quantified in, cowpeas (Vigna unguiculata) and pulses. This could make 4',7-dihydroxy-2'-methoxy-3'-prenylisoflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan.

Structure

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


  Mrv0541 05061307302D          

 25 27  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    1.4289   -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
    5.7158    3.3000    0.0000 C   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
    3.5724   -0.4125    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
    4.2868    0.0000    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
    5.7158    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
M  END

HMDB0034010
     RDKit          3D
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.5845    0.4054    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.2368    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.0143    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.5152   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.8193   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.5990   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.9597   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.2850   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.7038   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.9587    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    2.4255    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    2.7762    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    2.3491    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.0983   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.6087   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -2.7593   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -3.5114   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.9701   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -3.7521   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.7271    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.1877    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -0.2578   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.9641   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417    1.9058   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    1.4413    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.4981    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -0.3881    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    1.4034    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.8331    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.5839   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.8137   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    0.0509   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    2.9289   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    3.7772    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.9816    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7264   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.2983   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -3.2669   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -4.4959   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.5371   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.9623    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.6246    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.5627   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    2.6493   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    2.4387   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    1.3682   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    1.7274    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    2.4003    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.7338    1.9235 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 15  5  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061307302D          

 25 27  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    1.4289   -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
    5.7158    3.3000    0.0000 C   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
    3.5724   -0.4125    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
    4.2868    0.0000    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
    5.7158    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034010

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C1)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3

> <INCHI_KEY>
ZEJRFMCOSHZBRD-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.544795609647736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.762573610999999

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.971845605957828

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.330999214587475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.552349709316913

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
99.66619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034010
     RDKit          3D
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.5845    0.4054    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.2368    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.0143    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.5152   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.8193   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.5990   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.9597   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.2850   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.7038   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.9587    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    2.4255    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    2.7762    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    2.3491    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.0983   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.6087   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -2.7593   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -3.5114   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.9701   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -3.7521   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.7271    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.1877    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -0.2578   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.9641   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417    1.9058   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    1.4413    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.4981    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -0.3881    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    1.4034    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.8331    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.5839   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.8137   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    0.0509   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    2.9289   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    3.7772    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.9816    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7264   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.2983   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -3.2669   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -4.4959   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.5371   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.9623    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.6246    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.5627   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    2.6493   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    2.4387   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    1.3682   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    1.7274    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    2.4003    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.7338    1.9235 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 15  5  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   24                                                            
CONECT    4    7   13                                                       
CONECT    5    6   14                                                       
CONECT    6    5   16                                                       
CONECT    7    4   18                                                       
CONECT    8    9   17                                                       
CONECT    9    8   19                                                       
CONECT   10   14   15                                                       
CONECT   11   16   20                                                       
CONECT   12   15   25                                                       
CONECT   13    1    2    4                                                  
CONECT   14    5   10   20                                                  
CONECT   15   10   12   17                                                  
CONECT   16    6   11   22                                                  
CONECT   17    8   15   21                                                  
CONECT   18    7   19   21                                                  
CONECT   19    9   18   23                                                  
CONECT   20   11   14   25                                                  
CONECT   21   17   18   24                                                  
CONECT   22   16                                                            
CONECT   23   19                                                            
CONECT   24    3   21                                                       
CONECT   25   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0034010
HETATM    1  C1  UNL     1      -0.585   0.405   2.156  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.817   0.237   0.768  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.856  -1.014   0.171  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.356  -1.515  -0.276  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.626  -0.819  -0.159  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.686  -1.599  -0.874  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.918  -0.960  -1.024  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.149   0.285  -0.502  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.450   0.704  -0.218  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.649   1.959   0.306  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.943   2.426   0.608  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.560   2.776   0.538  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.296   2.349   0.253  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.074   1.098  -0.271  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.683   0.609  -0.592  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.313  -2.759  -0.864  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.826  -3.511  -1.030  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.029  -2.970  -0.567  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.154  -3.752  -0.750  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.012  -1.727   0.025  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.333  -1.188   0.448  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.909  -0.258  -0.540  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.252   0.964  -0.207  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.842   1.906  -1.234  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.080   1.441   1.184  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.521   0.498   2.733  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.049  -0.388   2.591  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.068   1.403   2.263  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.911  -0.833   0.926  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.885  -2.584  -0.409  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.353  -1.814  -1.937  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.313   0.051  -0.404  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.481   2.929  -0.117  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.684   3.777   0.954  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.425   2.982   0.428  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.587   0.726  -1.695  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.020   1.298  -0.088  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.215  -3.267  -1.255  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.823  -4.496  -1.499  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.089  -3.537  -0.495  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.051  -1.962   0.684  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.126  -0.625   1.399  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.070  -0.563  -1.587  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.463   2.649  -0.705  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.062   2.439  -1.785  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.500   1.368  -1.921  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.021   1.727   1.349  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.650   2.400   1.297  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.489   0.734   1.923  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6   15   29
CONECT    6    7   30   31
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   32
CONECT   10   11   12   12
CONECT   11   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   36   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   21
CONECT   21   22   41   42
CONECT   22   23   23   43
CONECT   23   24   25
CONECT   24   44   45   46
CONECT   25   47   48   49
END

HMDB0034010
     RDKit          3D
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.5845    0.4054    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.2368    0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -1.0143    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -1.5152   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.8193   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.5990   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.9597   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.2850   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.7038   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.9587    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    2.4255    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    2.7762    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    2.3491    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.0983   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    0.6087   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -2.7593   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -3.5114   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.9701   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -3.7521   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.7271    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.1877    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -0.2578   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.9641   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417    1.9058   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805    1.4413    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.4981    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -0.3881    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    1.4034    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.8331    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.5839   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -1.8137   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    0.0509   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    2.9289   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    3.7772    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.9816    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7264   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.2983   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -3.2669   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -4.4959   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.5371   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.9623    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.6246    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.5627   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    2.6493   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    2.4387   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003    1.3682   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    1.7274    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    2.4003    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    0.7338    1.9235 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20  3  1  0
 15  5  1  0
 14  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-O-Methylphaseollidinisoflavan	HMDB

Chemical Formula

C₂₁H₂₄O₄

Average Molecular Weight

340.4129

Monoisotopic Molecular Weight

340.167459256

IUPAC Name

3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol

Traditional Name

3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol

CAS Registry Number

56257-28-4

SMILES

COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C1)C=CC(O)=C2

InChI Identifier

InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3

InChI Key

ZEJRFMCOSHZBRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C2' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

2'-O-methylated isoflavonoids

Alternative Parents

Substituents

2p-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavans (LMPK12080007 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034010)
Cell membrane (HMDB: HMDB0034010)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034010)

Source

Exogenous

Exogenous (HMDB: HMDB0034010)

Food

Food (HMDB: HMDB0034010)

Pulse

Pea

Cowpea (FooDB: FOOD00202)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034010)
Fabaceae (HMDB: HMDB0034010)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034010)

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	0.16 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	0.0052 g/L	ALOGPS
logP	4.07	ALOGPS
logP	4.76	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.67 m³·mol⁻¹	ChemAxon
Polarizability	38.54 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]+	180.456	31661259
DarkChem	[M-H]-	182.079	31661259
DeepCCS	[M+H]+	184.917	30932474
DeepCCS	[M-H]-	182.559	30932474
DeepCCS	[M-2H]-	216.786	30932474
DeepCCS	[M+Na]+	192.127	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	186.4	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.	8.77 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9494 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2517.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	355.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	762.1 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	614.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1473.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	633.0 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	1404.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	271.3 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan	COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C1)C=CC(O)=C2	3792.3	Standard polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan	COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C1)C=CC(O)=C2	2846.4	Standard non polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan	COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C1)C=CC(O)=C2	3164.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan,1TMS,isomer #1	COC1=C(C2COC3=CC(O)=CC=C3C2)C=CC(O[Si](C)(C)C)=C1CC=C(C)C	2981.5	Semi standard non polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan,1TMS,isomer #2	COC1=C(C2COC3=CC(O[Si](C)(C)C)=CC=C3C2)C=CC(O)=C1CC=C(C)C	2933.7	Semi standard non polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan,2TMS,isomer #1	COC1=C(C2COC3=CC(O[Si](C)(C)C)=CC=C3C2)C=CC(O[Si](C)(C)C)=C1CC=C(C)C	2874.5	Semi standard non polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan,1TBDMS,isomer #1	COC1=C(C2COC3=CC(O)=CC=C3C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3223.6	Semi standard non polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan,1TBDMS,isomer #2	COC1=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2)C=CC(O)=C1CC=C(C)C	3182.9	Semi standard non polar	33892256
4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan,2TBDMS,isomer #1	COC1=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3292.2	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 - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-6479000000-3a35ef55b9512b530420	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan GC-MS (2 TMS) - 70eV, Positive	splash10-0300-1020900000-92df7c48d3a7a24b5577	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 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 - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 10V, Positive-QTOF	splash10-006x-0938000000-f78427f0e50e9255873e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 20V, Positive-QTOF	splash10-00di-1943000000-37edd0b1389c61b24f83	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 40V, Positive-QTOF	splash10-00xr-3920000000-150829bdb877377f3d81	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 10V, Negative-QTOF	splash10-000i-0319000000-fd4bd47605951012f60e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 20V, Negative-QTOF	splash10-007a-0914000000-34c0bc8914f00c9e9b28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 40V, Negative-QTOF	splash10-00di-1910000000-75163185f82df9c0d28f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 10V, Negative-QTOF	splash10-000i-0109000000-c35d394209f0e91e261a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 20V, Negative-QTOF	splash10-000i-0339000000-cd2a98075e7e62fbf411	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 40V, Negative-QTOF	splash10-002s-1945000000-fd9a6276ae0b6f55e1a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 10V, Positive-QTOF	splash10-000g-0936000000-92a7683327bd89033333	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 20V, Positive-QTOF	splash10-000i-0971000000-42325f2b53bc0f716ee3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan 40V, Positive-QTOF	splash10-05g1-1921000000-0d275e2a2c4f3a935309	2021-09-22	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

FDB012246

KNApSAcK ID

C00009727

Chemspider ID

24843073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257507

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839771

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.. .

Showing metabocard for 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan (HMDB0034010)

MOL for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

3D MOL for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

3D SDF for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

3D-SDF for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

PDB for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

3D PDB for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

SMILES for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

INCHI for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

Structure for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

3D Structure for HMDB0034010 (4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra