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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:42:49 UTC

Update Date

2021-09-24 05:42:50 UTC

HMDB ID

HMDB0303926

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-O-Methylviolanone

Description

3'-O-Methylviolanone 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 3'-O-Methylviolanone.

Structure

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

HMDB0303926
     RDKit          3D
3'-O-Methylviolanone
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.8768    2.9659   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    1.6745   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    1.2616   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.0893    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.6693    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.3371    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.1312    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.7228    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.9193    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    0.1855    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.4299    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -0.3042    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -0.0865    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -1.2672   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.4988   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.7676   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.9759   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -2.0889   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.4623   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.8222   -0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -2.7695    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.0415   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.8508   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.4471   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    3.5905   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    2.9835   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    3.4235    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.1284    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.4096    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.0161   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    1.6517    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.0384    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    1.1807    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.6231   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298   -1.8326   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -2.2429   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -3.2208    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.2584    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.5402   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.0424    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -0.6774   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -2.1582   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 17  7  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END

  Mrv1533007131514022D          

 24 26  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303926

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3

> <INCHI_KEY>
IFIRIIBDWLSFFH-UHFFFAOYSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.336

> <EXACT_MASS>
330.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.5130457910548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.2117749603333334

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.600394828693524

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783371622265899

> <JCHEM_PKA_STRONGEST_BASIC>
-4.319781425602648

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
87.1043

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-O-methylviolanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303926
     RDKit          3D
3'-O-Methylviolanone
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.8768    2.9659   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    1.6745   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    1.2616   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.0893    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.6693    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.3371    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.1312    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.7228    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.9193    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    0.1855    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.4299    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -0.3042    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -0.0865    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -1.2672   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.4988   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.7676   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.9759   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -2.0889   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.4623   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.8222   -0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -2.7695    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.0415   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.8508   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.4471   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    3.5905   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    2.9835   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    3.4235    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.1284    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.4096    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.0161   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    1.6517    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.0384    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    1.1807    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.6231   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298   -1.8326   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -2.2429   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -3.2208    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.2584    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.5402   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.0424    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -0.6774   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -2.1582   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 17  7  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    7   11                                                       
CONECT    7    6   14                                                       
CONECT    8   10   15                                                       
CONECT    9   13   24                                                       
CONECT   10    4    8   19                                                  
CONECT   11    6   13   17                                                  
CONECT   12    5   15   16                                                  
CONECT   13    9   11   16                                                  
CONECT   14    7   18   21                                                  
CONECT   15    8   12   24                                                  
CONECT   16   12   13   20                                                  
CONECT   17   11   18   22                                                  
CONECT   18   14   17   23                                                  
CONECT   19   10                                                            
CONECT   20   16                                                            
CONECT   21    1   14                                                       
CONECT   22    2   17                                                       
CONECT   23    3   18                                                       
CONECT   24    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0303926
HETATM    1  C1  UNL     1      -4.877   2.966  -0.764  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.369   1.675  -0.935  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.110   1.262  -0.547  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.209   2.089   0.068  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.956   1.669   0.447  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.533   0.337   0.215  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.888   0.131   0.470  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.445   0.723   1.734  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.838   0.919   1.596  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.679   0.185   0.803  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.049   0.430   0.859  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.892  -0.304   0.062  1.00  0.00           C  
HETATM   13  O3  UNL     1       7.291  -0.086   0.087  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.352  -1.267  -0.775  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.992  -1.499  -0.819  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.143  -0.768  -0.025  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.653  -0.976  -0.043  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.349  -2.089  -0.509  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.435  -0.462  -0.382  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.127  -1.822  -0.628  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.549  -2.770   0.376  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.682  -0.041  -0.764  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.623  -0.851  -1.398  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.660  -1.447  -0.674  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.521   3.591  -1.641  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.995   2.983  -0.721  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.452   3.424   0.140  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.501   3.128   0.253  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.299   2.410   0.909  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.340   1.016  -0.302  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.923   1.652   1.991  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.333  -0.038   2.558  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.491   1.181   1.511  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.605   0.623  -0.584  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.030  -1.833  -1.394  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.550  -2.243  -1.466  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.665  -3.221   0.798  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.189  -2.258   1.142  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.155  -3.540  -0.136  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.324  -2.042   0.170  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.414  -0.677  -0.325  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.198  -2.158  -1.355  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   19
CONECT    7    8   17   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   33
CONECT   12   13   14   14
CONECT   13   34
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   37   38   39
CONECT   22   23
CONECT   23   24
CONECT   24   40   41   42
END

HMDB0303926
     RDKit          3D
3'-O-Methylviolanone
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.8768    2.9659   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    1.6745   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    1.2616   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.0893    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    1.6693    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.3371    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.1312    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.7228    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    0.9193    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    0.1855    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.4299    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925   -0.3042    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -0.0865    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -1.2672   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.4988   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.7676   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.9759   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -2.0889   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.4623   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.8222   -0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -2.7695    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.0415   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.8508   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.4471   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    3.5905   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    2.9835   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4524    3.4235    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.1284    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.4096    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.0161   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    1.6517    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327   -0.0384    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905    1.1807    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048    0.6231   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298   -1.8326   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -2.2429   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -3.2208    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.2584    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -3.5402   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -2.0424    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -0.6774   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -2.1582   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 17  7  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₆

Average Molecular Weight

330.336

Monoisotopic Molecular Weight

330.1103383

IUPAC Name

7-hydroxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3'-O-methylviolanone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3

InChI Key

IFIRIIBDWLSFFH-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylated isoflavonoids

Alternative Parents

Substituents

2p-methoxyisoflavonoid-skeleton
3p-methoxyisoflavonoid-skeleton
4p-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflavanol
Isoflavanone
Isoflavan
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050469 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303926)

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	1.59	ALOGPS
logP	2.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.1 m³·mol⁻¹	ChemAxon
Polarizability	33.51 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
AllCCS	[M+H]+	177.332	32859911
AllCCS	[M+H-H2O]+	173.957	32859911
AllCCS	[M+Na]+	181.359	32859911
AllCCS	[M+NH4]+	180.46	32859911
AllCCS	[M-H]-	181.103	32859911
AllCCS	[M+Na-2H]-	180.783	32859911
AllCCS	[M+HCOO]-	180.574	32859911
DeepCCS	[M+H]+	177.645	30932474
DeepCCS	[M-H]-	175.287	30932474
DeepCCS	[M-2H]-	209.01	30932474
DeepCCS	[M+Na]+	184.423	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 10V, Positive-QTOF	splash10-001i-0309000000-0acbfe90bc2ec4553b4a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 20V, Positive-QTOF	splash10-001r-0934000000-25d2fe381c4a91f2648d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 40V, Positive-QTOF	splash10-0a4i-2900000000-d0329f2df149ac84deb5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 10V, Negative-QTOF	splash10-004i-0109000000-3058100bcad15730eeeb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 20V, Negative-QTOF	splash10-03di-0936000000-a3f3ed19e4b66d5d71b4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 40V, Negative-QTOF	splash10-0a4i-4490000000-ce4e6700610bf8fb3f87	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 10V, Positive-QTOF	splash10-001i-0009000000-27f42cbcc1033213f6fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 20V, Positive-QTOF	splash10-001i-0908000000-40abe6977576e146650d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 40V, Positive-QTOF	splash10-0fer-0931000000-442a3c4b9335ea643095	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 10V, Negative-QTOF	splash10-004i-0009000000-de11969ae6615b28f3d7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 20V, Negative-QTOF	splash10-01t9-0259000000-b44ec92b585ec538e85d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-O-Methylviolanone 40V, Negative-QTOF	splash10-002u-1692000000-4af905029d58c5bd4868	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB029983

KNApSAcK ID

C00009545

Chemspider ID

4478033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319813

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

Not Available

Showing metabocard for 3'-O-Methylviolanone (HMDB0303926)

MOL for HMDB0303926 (3'-O-Methylviolanone)

3D MOL for HMDB0303926 (3'-O-Methylviolanone)

3D SDF for HMDB0303926 (3'-O-Methylviolanone)

3D-SDF for HMDB0303926 (3'-O-Methylviolanone)

PDB for HMDB0303926 (3'-O-Methylviolanone)

3D PDB for HMDB0303926 (3'-O-Methylviolanone)

SMILES for HMDB0303926 (3'-O-Methylviolanone)

INCHI for HMDB0303926 (3'-O-Methylviolanone)

Structure for HMDB0303926 (3'-O-Methylviolanone)

3D Structure for HMDB0303926 (3'-O-Methylviolanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra