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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:10 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038101

Secondary Accession Numbers

HMDB38101

Metabolite Identification

Common Name

5'-Methoxybilobetin

Description

5'-Methoxybilobetin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 5'-Methoxybilobetin has been detected, but not quantified in, fats and oils and ginkgo nuts (Ginkgo biloba). This could make 5'-methoxybilobetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5'-Methoxybilobetin.

Structure

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


  Mrv0541 05061310132D          

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M  END

HMDB0038101
     RDKit          3D
5'-Methoxybilobetin
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M  END


  Mrv0541 05061310132D          

 43 48  0  0  0  0            999 V2000
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  6  4  2  0  0  0  0
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 14  4  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 12  2  0  0  0  0
 25 15  1  0  0  0  0
 26 10  2  0  0  0  0
 27  8  2  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 19  2  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 21  2  0  0  0  0
 30 23  1  0  0  0  0
 31 18  2  0  0  0  0
 31 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  2  0  0  0  0
 39 23  2  0  0  0  0
 40  1  1  0  0  0  0
 40 27  1  0  0  0  0
 41  2  1  0  0  0  0
 41 31  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 24  1  0  0  0  0
 43 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038101

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3

> <INCHI_KEY>
RQNXAFVREOYDNA-UHFFFAOYSA-N

> <FORMULA>
C32H22O11

> <MOLECULAR_WEIGHT>
582.5105

> <EXACT_MASS>
582.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.5451344932609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.0755806036666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.781296412282975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.099407178017632

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903063191407622

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
155.85150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038101
     RDKit          3D
5'-Methoxybilobetin
 65 70  0  0  0  0  0  0  0  0999 V2000
    0.9362   -3.3336   -4.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.6102   -3.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -1.8063   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.5643   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.2905   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.5505   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.8651   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    3.0492   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    3.3075   -3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    3.8778   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    5.0371   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    5.3732   -2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    5.8874   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    5.5562    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    6.3775    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    4.3749    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    3.5127   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    2.3701   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.1258    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.3549    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.7881    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -2.3304    2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -2.3814    2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.7938    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -2.7492    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -3.1965    5.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.2255    3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -2.1756    3.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -2.5864    4.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.6400    2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -1.1840    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.6446    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -0.2115   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.2765   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.3482   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    0.8442   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -0.0689    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -0.5549    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.2539    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -1.7503    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -2.1628   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -3.3909   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -3.4386   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -2.7851   -5.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -3.9729   -4.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -4.1311   -4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.3139   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.2124   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    6.2063   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    6.8087   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    7.1089    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    4.1253    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.5360    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.0346    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -3.2133    4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.5879    6.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -1.6085    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.2724   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    0.6113   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2072    0.8839   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230   -0.0045    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -0.8676    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.4569   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -3.6445   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -4.1760   -1.8486 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  2  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
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 20 41  2  0
 41 42  1  0
 42 43  1  0
 41  3  1  0
 18  6  1  0
 40 21  1  0
 17 10  1  0
 40 27  2  0
 38 32  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 30 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 43 63  1  0
 43 64  1  0
 43 65  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       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -10.010   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  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   41                                                            
CONECT    3    5   14                                                       
CONECT    4    6   14                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7   15   18                                                       
CONECT    8   15   27                                                       
CONECT    9   17   19                                                       
CONECT   10   17   26                                                       
CONECT   11   20   21                                                       
CONECT   12   22   25                                                       
CONECT   13   23   24                                                       
CONECT   14    3    4   24                                                  
CONECT   15    7    8   25                                                  
CONECT   16    5    6   33                                                  
CONECT   17    9   10   34                                                  
CONECT   18    7   28   31                                                  
CONECT   19    9   29   35                                                  
CONECT   20   11   28   36                                                  
CONECT   21   11   30   37                                                  
CONECT   22   12   29   38                                                  
CONECT   23   13   30   39                                                  
CONECT   24   13   14   43                                                  
CONECT   25   12   15   42                                                  
CONECT   26   10   29   42                                                  
CONECT   27    8   31   40                                                  
CONECT   28   18   20   32                                                  
CONECT   29   19   22   26                                                  
CONECT   30   21   23   32                                                  
CONECT   31   18   27   41                                                  
CONECT   32   28   30   43                                                  
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40    1   27                                                       
CONECT   41    2   31                                                       
CONECT   42   25   26                                                       
CONECT   43   24   32                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0038101
HETATM    1  C1  UNL     1       0.936  -3.334  -4.126  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.024  -2.610  -3.137  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.132  -1.806  -2.077  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.762  -0.564  -2.140  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.891   0.291  -1.088  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.660   1.551  -1.215  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.337   1.865  -2.356  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.086   3.049  -2.496  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.698   3.307  -3.556  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.086   3.878  -1.385  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.816   5.037  -1.494  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.521   5.373  -2.647  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.839   5.887  -0.397  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.148   5.556   0.742  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.138   6.378   1.870  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.416   4.375   0.826  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.387   3.513  -0.271  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.689   2.370  -0.192  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.349  -0.126   0.114  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.701  -1.355   0.278  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.270  -1.788   1.596  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.232  -2.330   2.468  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.549  -2.381   2.029  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.898  -2.794   3.715  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.377  -2.749   4.162  1.00  0.00           C  
HETATM   26  O7  UNL     1      -0.793  -3.197   5.405  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.353  -2.225   3.334  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.660  -2.176   3.760  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.002  -2.586   4.889  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.593  -1.640   2.863  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.235  -1.184   1.618  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.281  -0.645   0.733  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.971  -0.211  -0.557  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.959   0.276  -1.383  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.261   0.348  -0.962  1.00  0.00           C  
HETATM   36  O9  UNL     1      -7.269   0.844  -1.809  1.00  0.00           O  
HETATM   37  C28 UNL     1      -6.606  -0.069   0.305  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.591  -0.555   1.113  1.00  0.00           C  
HETATM   39  O10 UNL     1      -1.968  -1.254   1.265  1.00  0.00           O  
HETATM   40  C30 UNL     1      -1.022  -1.750   2.060  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.612  -2.163  -0.834  1.00  0.00           C  
HETATM   42  O11 UNL     1      -0.025  -3.391  -0.703  1.00  0.00           O  
HETATM   43  C32 UNL     1      -1.417  -3.439  -1.029  1.00  0.00           C  
HETATM   44  H1  UNL     1       0.704  -2.785  -5.137  1.00  0.00           H  
HETATM   45  H2  UNL     1       1.854  -3.973  -4.466  1.00  0.00           H  
HETATM   46  H3  UNL     1       0.104  -4.131  -4.121  1.00  0.00           H  
HETATM   47  H4  UNL     1       2.157  -0.314  -3.129  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.329   1.212  -3.202  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.053   6.206  -2.745  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.402   6.809  -0.435  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.441   7.109   2.009  1.00  0.00           H  
HETATM   52  H9  UNL     1       2.876   4.125   1.718  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.437   0.536   0.955  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.782  -2.035   1.114  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.649  -3.213   4.388  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.132  -3.588   6.061  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.618  -1.608   3.219  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.953  -0.272  -0.881  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.721   0.611  -2.376  1.00  0.00           H  
HETATM   60  H17 UNL     1      -8.207   0.884  -1.474  1.00  0.00           H  
HETATM   61  H18 UNL     1      -7.623  -0.004   0.618  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.909  -0.868   2.091  1.00  0.00           H  
HETATM   63  H20 UNL     1      -1.757  -2.457  -1.475  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.070  -3.644  -0.174  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.595  -4.176  -1.849  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   47
CONECT    5    6   19   19
CONECT    6    7    7   18
CONECT    7    8   48
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   49
CONECT   13   14   14   50
CONECT   14   15   16
CONECT   15   51
CONECT   16   17   17   52
CONECT   17   18
CONECT   19   20   53
CONECT   20   21   41   41
CONECT   21   22   22   40
CONECT   22   23   24
CONECT   23   54
CONECT   24   25   25   55
CONECT   25   26   27
CONECT   26   56
CONECT   27   28   40   40
CONECT   28   29   29   30
CONECT   30   31   31   57
CONECT   31   32   39
CONECT   32   33   33   38
CONECT   33   34   58
CONECT   34   35   35   59
CONECT   35   36   37
CONECT   36   60
CONECT   37   38   38   61
CONECT   38   62
CONECT   39   40
CONECT   41   42
CONECT   42   43
CONECT   43   63   64   65
END

HMDB0038101
     RDKit          3D
5'-Methoxybilobetin
 65 70  0  0  0  0  0  0  0  0999 V2000
    0.9362   -3.3336   -4.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.6102   -3.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -1.8063   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.5643   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    0.2905   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.5505   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    1.8651   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    3.0492   -2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    3.3075   -3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    3.8778   -1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    5.0371   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    5.3732   -2.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    5.8874   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    5.5562    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    6.3775    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    4.3749    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    3.5127   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    2.3701   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.1258    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.3549    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.7881    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -2.3304    2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -2.3814    2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.7938    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -2.7492    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -3.1965    5.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.2255    3.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -2.1756    3.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -2.5864    4.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.6400    2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -1.1840    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.6446    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -0.2115   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.2765   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.3482   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    0.8442   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -0.0689    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5907   -0.5549    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.2539    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -1.7503    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -2.1628   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -3.3909   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -3.4386   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -2.7851   -5.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -3.9729   -4.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -4.1311   -4.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.3139   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.2124   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    6.2063   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    6.8087   -0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    7.1089    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    4.1253    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.5360    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -2.0346    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -3.2133    4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -3.5879    6.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -1.6085    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -0.2724   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    0.6113   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2072    0.8839   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230   -0.0045    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -0.8676    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -2.4569   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -3.6445   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -4.1760   -1.8486 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  2  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
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 20 41  2  0
 41 42  1  0
 42 43  1  0
 41  3  1  0
 18  6  1  0
 40 21  1  0
 17 10  1  0
 40 27  2  0
 38 32  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  7 48  1  0
 12 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 30 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 43 63  1  0
 43 64  1  0
 43 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₂₂O₁₁

Average Molecular Weight

582.5105

Monoisotopic Molecular Weight

582.116211546

IUPAC Name

8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

77053-35-1

SMILES

COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3

InChI Key

RQNXAFVREOYDNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Chromone
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038101)

Cellular substructure

Membrane (HMDB: HMDB0038101)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038101)

Source

Exogenous

Food

Food (HMDB: HMDB0038101)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038101)

Not Available

Nutrient (HMDB: HMDB0038101)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	251 °C	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
Water Solubility	0.0055 g/L	ALOGPS
logP	4.74	ALOGPS
logP	5.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.85 m³·mol⁻¹	ChemAxon
Polarizability	58.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	223.897	30932474
DeepCCS	[M-H]-	222.002	30932474
DeepCCS	[M-2H]-	255.242	30932474
DeepCCS	[M+Na]+	229.508	30932474
AllCCS	[M+H]+	242.2	32859911
AllCCS	[M+H-H2O]+	240.2	32859911
AllCCS	[M+NH4]+	243.9	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	222.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Methoxybilobetin	COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	8134.1	Standard polar	33892256
5'-Methoxybilobetin	COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	5054.0	Standard non polar	33892256
5'-Methoxybilobetin	COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	5923.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Methoxybilobetin,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5834.4	Semi standard non polar	33892256
5'-Methoxybilobetin,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5884.1	Semi standard non polar	33892256
5'-Methoxybilobetin,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5886.3	Semi standard non polar	33892256
5'-Methoxybilobetin,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5819.4	Semi standard non polar	33892256
5'-Methoxybilobetin,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5891.3	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5643.5	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5684.8	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5714.9	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5712.2	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5689.8	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5690.6	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5759.7	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5732.6	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5662.4	Semi standard non polar	33892256
5'-Methoxybilobetin,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5734.8	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5505.3	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5492.5	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5512.2	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5472.5	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5567.5	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5520.5	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5534.5	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5530.5	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5502.9	Semi standard non polar	33892256
5'-Methoxybilobetin,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5552.2	Semi standard non polar	33892256
5'-Methoxybilobetin,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	5373.8	Semi standard non polar	33892256
5'-Methoxybilobetin,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5352.2	Semi standard non polar	33892256
5'-Methoxybilobetin,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5331.7	Semi standard non polar	33892256
5'-Methoxybilobetin,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5390.6	Semi standard non polar	33892256
5'-Methoxybilobetin,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C=C2)=CC3=O)=C1OC	5369.8	Semi standard non polar	33892256
5'-Methoxybilobetin,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6068.9	Semi standard non polar	33892256
5'-Methoxybilobetin,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6110.8	Semi standard non polar	33892256
5'-Methoxybilobetin,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)=C1OC	6093.4	Semi standard non polar	33892256
5'-Methoxybilobetin,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6050.3	Semi standard non polar	33892256
5'-Methoxybilobetin,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6107.0	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6111.5	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6140.9	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6173.5	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6152.5	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)=C1OC	6162.2	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6130.3	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)=C1OC	6191.4	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)=C1OC	6180.0	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)=C1OC	6137.9	Semi standard non polar	33892256
5'-Methoxybilobetin,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC3=O)=C1OC	6190.0	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 - 5'-Methoxybilobetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0100190000-875f68ea9c6427bab618	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (1 TMS) - 70eV, Positive	splash10-000i-1300019000-429df14f6633545debf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS ("5'-Methoxybilobetin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Methoxybilobetin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - 5'-Methoxybilobetin 10V, Positive-QTOF	splash10-001i-0000090000-b12c3dca984f2f1468a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 20V, Positive-QTOF	splash10-001i-0000090000-02d61faa21b83aa59dfa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 40V, Positive-QTOF	splash10-0fri-2310290000-457cb537d1b155b4b64a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 10V, Negative-QTOF	splash10-001i-0000090000-55dfb5026d8f204018a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 20V, Negative-QTOF	splash10-001i-0000090000-588d47ca2d503e8e44a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 40V, Negative-QTOF	splash10-05n0-0420490000-77754e06f6cab36e9012	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 10V, Negative-QTOF	splash10-001i-0000090000-046d6b70e04d92eca736	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 20V, Negative-QTOF	splash10-001i-0000090000-cb32c7d9065e95095ed3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 40V, Negative-QTOF	splash10-014i-4901110000-5a9cc950c7a0da23fd8f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 10V, Positive-QTOF	splash10-001i-0000090000-9996a4dbb3e224670207	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 20V, Positive-QTOF	splash10-001i-0000090000-bcfaad6187baf119da80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Methoxybilobetin 40V, Positive-QTOF	splash10-014i-0100690000-3fe8d9d054d66142e368	2021-09-24	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

FDB017322

KNApSAcK ID

C00006497

Chemspider ID

4477713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319411

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5'-Methoxybilobetin (HMDB0038101)

MOL for HMDB0038101 (5'-Methoxybilobetin)

3D MOL for HMDB0038101 (5'-Methoxybilobetin)

3D SDF for HMDB0038101 (5'-Methoxybilobetin)

3D-SDF for HMDB0038101 (5'-Methoxybilobetin)

PDB for HMDB0038101 (5'-Methoxybilobetin)

3D PDB for HMDB0038101 (5'-Methoxybilobetin)

SMILES for HMDB0038101 (5'-Methoxybilobetin)

INCHI for HMDB0038101 (5'-Methoxybilobetin)

Structure for HMDB0038101 (5'-Methoxybilobetin)

3D Structure for HMDB0038101 (5'-Methoxybilobetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra