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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:31:18 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033760

Secondary Accession Numbers

HMDB33760

Metabolite Identification

Common Name

Santal

Description

Santal belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, santal is considered to be a flavonoid. Santal has been detected, but not quantified in, green vegetables. This could make santal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Santal.

Structure

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

HMDB0033760
     RDKit          3D
Santal
 34 36  0  0  0  0  0  0  0  0999 V2000
    6.0889   -0.3816    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -1.2450   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.0564   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.8905   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.7137   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -2.5286   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.6985   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -0.5404   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.2801   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    0.4834    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    0.6683    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.8766    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.0599    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    1.0365    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996    1.2224    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.8302   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    0.8040   -1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.6480   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.2708    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.1111    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    0.1425    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -0.0494    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.5942    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.5096    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214    0.6645   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -2.6721   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -3.2743   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    0.9011    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    1.2218    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.3714    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    0.9336   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.4907   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    2.0811    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.6165    0.8498 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  7  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 22 34  1  0
M  END


  Mrv0541 05061307202D          

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    0.7145    1.2375    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033760

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

> <INCHI_KEY>
OEYQBKYISMRWQB-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.671703264155372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.9192011239999993

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.911245228283704

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.295615601042611

> <JCHEM_PKA_STRONGEST_BASIC>
-4.737577271043022

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
78.1461

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
santal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033760
     RDKit          3D
Santal
 34 36  0  0  0  0  0  0  0  0999 V2000
    6.0889   -0.3816    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -1.2450   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.0564   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.8905   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.7137   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -2.5286   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.6985   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -0.5404   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.2801   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    0.4834    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    0.6683    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.8766    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.0599    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    1.0365    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996    1.2224    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.8302   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    0.8040   -1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.6480   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.2708    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.1111    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    0.1425    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -0.0494    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.5942    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.5096    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214    0.6645   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -2.6721   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -3.2743   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    0.9011    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    1.2218    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.3714    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    0.9336   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.4907   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    2.0811    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.6165    0.8498 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  7  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 22 34  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   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  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   6.160   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       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   11                                                       
CONECT    4    8   12                                                       
CONECT    5    9   13                                                       
CONECT    6    9   14                                                       
CONECT    7   10   22                                                       
CONECT    8    2    4   10                                                  
CONECT    9    5    6   21                                                  
CONECT   10    7    8   16                                                  
CONECT   11    3   12   17                                                  
CONECT   12    4   11   18                                                  
CONECT   13    5   15   19                                                  
CONECT   14    6   15   22                                                  
CONECT   15   13   14   16                                                  
CONECT   16   10   15   20                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   16                                                            
CONECT   21    1    9                                                       
CONECT   22    7   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0033760
HETATM    1  C1  UNL     1       6.089  -0.382   0.225  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.275  -1.245  -0.541  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.904  -1.056  -0.507  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.063  -1.890  -1.251  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.697  -1.714  -1.226  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.840  -2.529  -1.957  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.184  -0.699  -0.452  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.184  -0.540  -0.443  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.950  -1.280  -1.105  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.705   0.483   0.338  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.137   0.668   0.363  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.776   0.877   1.564  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.143   1.060   1.654  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.906   1.037   0.513  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.300   1.222   0.594  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.297   0.830  -0.706  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.045   0.804  -1.856  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.919   0.648  -0.770  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.180   1.271   1.048  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.479   1.111   1.032  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.996   0.143   0.295  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.359  -0.049   0.258  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.166  -0.594   0.070  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.902  -0.510   1.320  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.821   0.664  -0.072  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.498  -2.672  -1.844  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.223  -3.274  -2.525  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.208   0.901   2.480  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.611   1.222   2.622  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.735   1.371   1.480  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.029   0.934  -1.814  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.493   0.491  -1.747  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.236   2.081   1.666  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.998   0.617   0.850  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    7    7
CONECT    6   27
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   11   19   19
CONECT   11   12   12   18
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   16
CONECT   15   30
CONECT   16   17   18   18
CONECT   17   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   21
CONECT   21   22   22
CONECT   22   34
END

HMDB0033760
     RDKit          3D
Santal
 34 36  0  0  0  0  0  0  0  0999 V2000
    6.0889   -0.3816    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -1.2450   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.0564   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -1.8905   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.7137   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -2.5286   -1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.6985   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -0.5404   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.2801   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    0.4834    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    0.6683    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.8766    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.0599    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    1.0365    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996    1.2224    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.8302   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455    0.8040   -1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    0.6480   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    1.2708    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.1111    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    0.1425    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -0.0494    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.5942    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.5096    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214    0.6645   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -2.6721   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -3.2743   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    0.9011    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111    1.2218    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.3714    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    0.9336   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    0.4907   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    2.0811    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.6165    0.8498 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 21  7  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 22 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4',5-Trihydroxy-7-methoxyisoflavone	HMDB
5,3',4'-Trihydroxy-7-methoxyisoflavone	HMDB

Chemical Formula

C₁₆H₁₂O₆

Average Molecular Weight

300.2629

Monoisotopic Molecular Weight

300.063388116

IUPAC Name

3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

Traditional Name

santal

CAS Registry Number

529-60-2

SMILES

COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

InChI Key

OEYQBKYISMRWQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

7-o-methylisoflavone
Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050346 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033760)

Cellular substructure

Membrane (HMDB: HMDB0033760)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033760)

Source

Exogenous

Food

Food (HMDB: HMDB0033760)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033760)

Not Available

Nutrient (HMDB: HMDB0033760)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 - 223 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	147.7 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	0.072 g/L	ALOGPS
logP	3.06	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.15 m³·mol⁻¹	ChemAxon
Polarizability	29.67 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
DeepCCS	[M+H]+	173.639	30932474
DeepCCS	[M-H]-	171.281	30932474
DeepCCS	[M-2H]-	205.32	30932474
DeepCCS	[M+Na]+	180.547	30932474
AllCCS	[M+H]+	168.3	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	167.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Santal	COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1	4424.3	Standard polar	33892256
Santal	COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1	2963.7	Standard non polar	33892256
Santal	COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1	3009.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Santal,1TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1	3231.8	Semi standard non polar	33892256
Santal,1TMS,isomer #2	COC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=COC2=C1	3224.0	Semi standard non polar	33892256
Santal,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=COC2=C1	3250.4	Semi standard non polar	33892256
Santal,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=COC2=C1	3128.5	Semi standard non polar	33892256
Santal,2TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=COC2=C1	3101.7	Semi standard non polar	33892256
Santal,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=COC2=C1	3073.7	Semi standard non polar	33892256
Santal,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=COC2=C1	2988.9	Semi standard non polar	33892256
Santal,1TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O)=C3)=COC2=C1	3473.6	Semi standard non polar	33892256
Santal,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C1	3470.3	Semi standard non polar	33892256
Santal,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=COC2=C1	3510.3	Semi standard non polar	33892256
Santal,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=COC2=C1	3639.4	Semi standard non polar	33892256
Santal,2TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C1	3610.2	Semi standard non polar	33892256
Santal,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C1	3605.9	Semi standard non polar	33892256
Santal,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=COC2=C1	3723.9	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 - Santal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0490000000-d1b0e0641a78ad82eb3b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santal GC-MS (3 TMS) - 70eV, Positive	splash10-0fkc-2160940000-8b5ebb20002d8aaecbbd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Santal 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Santal LC-ESI-QFT 21V, positive-QTOF	splash10-0lea-0391000000-62ab706547c398f3ef58	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Santal LC-ESI-IT 21V, positive-QTOF	splash10-067j-0590000000-0d2c1cf807b696225f90	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 10V, Negative-QTOF	splash10-0002-0090000000-6776c447bced3bedd0c4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 20V, Negative-QTOF	splash10-0002-0390000000-220912b45a24beeb8b94	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 40V, Negative-QTOF	splash10-00lu-1690000000-44944ccf5ed2aa81a396	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 10V, Negative-QTOF	splash10-0002-0090000000-fb4a565723d52a1e4624	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 20V, Negative-QTOF	splash10-000t-0090000000-cfef7e4526f06ac45bde	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 40V, Negative-QTOF	splash10-0f89-0590000000-51cbe4ae88d4f3382902	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 10V, Positive-QTOF	splash10-0udi-0129000000-8698f82fe213e71a2129	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 20V, Positive-QTOF	splash10-0udi-0489000000-b0edc02f6b9885f1f3fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 40V, Positive-QTOF	splash10-0zi0-3690000000-e463df0ec3d086097d8a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 10V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 20V, Positive-QTOF	splash10-0udi-0019000000-7df057f3baafcacadb3c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Santal 40V, Positive-QTOF	splash10-05nf-0390000000-9197d3cb81b287f3d130	2021-09-23	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

FDB011896

KNApSAcK ID

C00009459

Chemspider ID

8101970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Santhal people

METLIN ID

Not Available

PubChem Compound

9926336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838241

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 Santal (HMDB0033760)

MOL for HMDB0033760 (Santal)

3D MOL for HMDB0033760 (Santal)

3D SDF for HMDB0033760 (Santal)

3D-SDF for HMDB0033760 (Santal)

PDB for HMDB0033760 (Santal)

3D PDB for HMDB0033760 (Santal)

SMILES for HMDB0033760 (Santal)

INCHI for HMDB0033760 (Santal)

Structure for HMDB0033760 (Santal)

3D Structure for HMDB0033760 (Santal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra