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Showing metabocard for 2,5,7-trihydroxy-4'-methoxyisoflavanone (HMDB0304042)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:40:31 UTC
Update Date2021-09-24 06:40:31 UTC
HMDB IDHMDB0304042
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5,7-trihydroxy-4'-methoxyisoflavanone
Description2,5-dihydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 2,5-dihydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)


  Mrv1533005141512312D          

 22 24  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 C   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    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
   -1.4289    0.8250    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
    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
    0.0000   -0.0000    0.0000 C   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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  5  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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 13  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  1  19  -1
M  END
Download

3D MOL for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)

HMDB0304042
     RDKit          3D
2,5,7-trihydroxy-4'-methoxyisoflavanone
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.6755   -0.2914   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -0.8063    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.6097    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    0.0904   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.2683   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -0.2420    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.0557    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -0.7085   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -1.6324   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.2868   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.9114   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -2.0064   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.4890   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.6081   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    1.0742   -1.0279 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3124    1.2683    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    0.8010    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4282    1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    1.3975    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.1305    2.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.9423    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.1188    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.8317   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -0.6155   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.5991   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.5079   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    0.8227   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -0.5176    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -2.4964   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.9510   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.1228    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.8846    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.0683    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.3604    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -1.6634    2.1798 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  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 19  7  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
M  CHG  1  15  -1
M  END
Download

3D SDF for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)


  Mrv1533005141512312D          

 22 24  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 C   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    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
   -1.4289    0.8250    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
    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
    0.0000   -0.0000    0.0000 C   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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  5  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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 13  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
HMDB0304042

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1C(O)OC2=CC([O-])=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/p-1

> <INCHI_KEY>
IIQJLBKXWGKSKE-UHFFFAOYSA-M

> <FORMULA>
C16H13O6

> <MOLECULAR_WEIGHT>
301.275

> <EXACT_MASS>
301.071761719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.489330453773356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dihydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.5093282283333327

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.436399485203136

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.802662934395586

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256448733393547

> <JCHEM_POLAR_SURFACE_AREA>
99.05

> <JCHEM_REFRACTIVITY>
87.73900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-3-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)

HMDB0304042
     RDKit          3D
2,5,7-trihydroxy-4'-methoxyisoflavanone
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.6755   -0.2914   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -0.8063    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.6097    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    0.0904   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.2683   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -0.2420    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.0557    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -0.7085   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -1.6324   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.2868   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.9114   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -2.0064   -1.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.4890   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.6081   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    1.0742   -1.0279 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3124    1.2683    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    0.8010    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4282    1.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    1.3975    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.1305    2.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.9423    1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.1188    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    0.8317   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -0.6155   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -0.5991   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    0.5079   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    0.8227   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -0.5176    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -2.4964   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.9510   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.1228    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.8846    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.0683    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.3604    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -1.6634    2.1798 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  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 19  7  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
 12 29  1  0
 13 30  1  0
 16 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
M  CHG  1  15  -1
M  END
Download

PDB for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O-1
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11                                                       
CONECT   21    6   22                                                       
CONECT   22   21    3                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END
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3D PDB for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)

COMPND    HMDB0304042
HETATM    1  C1  UNL     1       5.675  -0.291  -1.042  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.073  -0.806   0.120  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.726  -0.610   0.338  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.988   0.090  -0.588  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.626   0.268  -0.331  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.049  -0.242   0.812  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.391  -0.056   1.088  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.152  -0.709  -0.012  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.679  -1.632  -0.724  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.516  -0.287  -0.314  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.316  -0.911  -1.231  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.802  -2.006  -1.912  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.597  -0.489  -1.492  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.087   0.608  -0.797  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.384   1.074  -1.028  1.00  0.00           O1-
HETATM   16  C12 UNL     1      -4.312   1.268   0.138  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.026   0.801   0.364  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.206   1.428   1.293  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.803   1.398   1.096  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.223   2.130   2.098  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.796  -0.942   1.735  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.140  -1.119   1.482  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.695   0.832  -1.035  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.716  -0.616  -1.169  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.057  -0.599  -1.917  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.396   0.508  -1.496  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.035   0.823  -1.061  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.707  -0.518   2.036  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.366  -2.496  -2.601  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.256  -0.951  -2.203  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.675   2.123   0.689  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.577   1.885   0.123  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.044   3.068   1.849  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.379  -1.360   2.648  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.769  -1.663   2.180  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8   19   28
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   29
CONECT   13   14   14   30
CONECT   14   15   16
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   19
CONECT   19   20   32
CONECT   20   33
CONECT   21   22   22   34
CONECT   22   35
END
Download

SMILES for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)

COC1=CC=C(C=C1)C1C(O)OC2=CC([O-])=CC(O)=C2C1=O
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INCHI for HMDB0304042 (2,5,7-trihydroxy-4'-methoxyisoflavanone)

InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dihydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olic acidGenerator
Chemical FormulaC16H13O6
Average Molecular Weight301.275
Monoisotopic Molecular Weight301.071761719
IUPAC Name2,5-dihydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate
Traditional Name2,5-dihydroxy-3-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-olate
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1C(O)OC2=CC([O-])=CC(O)=C2C1=O
InChI Identifier
InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)13-15(19)14-11(18)6-9(17)7-12(14)22-16(13)20/h2-7,13,16-18,20H,1H3/p-1
InChI KeyIIQJLBKXWGKSKE-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent4'-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 4p-methoxyisoflavonoid
  • 2-hydroxyisoflavanone
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavanone
  • Isoflavan
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Aryl ketone
  • Aryl alkyl ketone
  • Phenoxide
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.9ALOGPS
logP2.51ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.8ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.74 m³·mol⁻¹ChemAxon
Polarizability29.49 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+170.25432859911
AllCCS[M+H-H2O]+166.61832859911
AllCCS[M+Na]+174.59932859911
AllCCS[M+NH4]+173.62832859911
AllCCS[M-H]-169.57132859911
AllCCS[M+Na-2H]-169.06532859911
AllCCS[M+HCOO]-168.64332859911
DeepCCS[M+H]+170.3230932474
DeepCCS[M-H]-167.0630932474
DeepCCS[M-2H]-202.28530932474
DeepCCS[M+Na]+178.57530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.1149 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.93 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2423.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid390.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid142.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid216.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid127.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid560.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid810.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)138.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1174.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid469.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1622.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid412.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid456.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate554.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA215.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water138.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5,7-trihydroxy-4'-methoxyisoflavanone 10V, Negative-QTOFsplash10-0udi-0198000000-861120139cc38d37306d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5,7-trihydroxy-4'-methoxyisoflavanone 20V, Negative-QTOFsplash10-000i-0391000000-689210a0e125ef8a847b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5,7-trihydroxy-4'-methoxyisoflavanone 40V, Negative-QTOFsplash10-052g-3790000000-bfda2f6af007538e04302019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030301
KNApSAcK IDNot Available
Chemspider ID24785484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74428143
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available