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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:13:55 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033497

Secondary Accession Numbers

HMDB33497

Metabolite Identification

Common Name

6-O-Demethylnigerone

Description

6-O-Demethylnigerone belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on 6-O-Demethylnigerone.

Structure

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

  Mrv0541 05061307092D          

 41 46  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
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 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
M  END

HMDB0033497
     RDKit          3D
6-O-Demethylnigerone
 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061307092D          

 41 46  0  0  0  0            999 V2000
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 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 18  2  0  0  0  0
 33 19  2  0  0  0  0
 34 20  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37 14  1  0  0  0  0
 38  4  1  0  0  0  0
 38 15  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 40 12  1  0  0  0  0
 40 30  1  0  0  0  0
 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033497

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3

> <INCHI_KEY>
YPBKRWIKGTUGIL-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.5163

> <EXACT_MASS>
556.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43494987147591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.312329836

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.19716051632557

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.571292332758727

> <JCHEM_PKA_STRONGEST_BASIC>
-4.373685865059535

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
151.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-8-methoxy-2-methylbenzo[g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033497
     RDKit          3D
6-O-Demethylnigerone
 65 70  0  0  0  0  0  0  0  0999 V2000
    2.1696    5.4668    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    4.3666    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    3.0810    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    2.9090    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.6565    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    1.5787    2.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.5490    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.7553    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.9017    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.8107    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.0883    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -3.3488    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -4.1370    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -3.8637    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -5.0537    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -2.6473    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.6409    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.3559    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -0.1207    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.0901   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.2849   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.2709   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.4734   -4.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.4431   -5.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.0486   -3.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    0.1514   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.3745   -3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.4307   -4.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    0.1275   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.3300   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830    0.5395   -1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    0.3002    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4869    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.6968    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.4379    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.2124    3.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.1711    4.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0379    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.0783    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.7062    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.9751    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    6.4175    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    5.2992    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    5.5546    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    3.7716    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    0.9353    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -1.5943    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -5.1608    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -5.8948    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -5.3430    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -4.7859    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -0.4543   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    0.5748   -5.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.7979   -6.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.1073   -5.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.0258   -4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -0.5921   -5.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.9950   -4.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.9137   -5.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.6985   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    0.5857    3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.3994    5.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.2451    4.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.2200    5.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    2.1055    0.3438 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 18 40  1  0
 40 41  2  0
 41  3  1  0
 40  7  1  0
 17 10  1  0
 39 19  2  0
 29 20  1  0
 39 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 31 60  1  0
 35 61  1  0
 37 62  1  0
 37 63  1  0
 37 64  1  0
 41 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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   12   18                                                       
CONECT    7   13   19                                                       
CONECT    8   14   16                                                       
CONECT    9   15   17                                                       
CONECT   10   14   20                                                       
CONECT   11   15   21                                                       
CONECT   12    1    6   40                                                  
CONECT   13    2    7   41                                                  
CONECT   14    8   10   37                                                  
CONECT   15    9   11   38                                                  
CONECT   16    8   22   24                                                  
CONECT   17    9   23   25                                                  
CONECT   18    6   26   32                                                  
CONECT   19    7   27   33                                                  
CONECT   20   10   22   34                                                  
CONECT   21   11   23   39                                                  
CONECT   22   16   20   28                                                  
CONECT   23   17   21   29                                                  
CONECT   24   16   25   30                                                  
CONECT   25   17   24   31                                                  
CONECT   26   18   28   30                                                  
CONECT   27   19   29   31                                                  
CONECT   28   22   26   35                                                  
CONECT   29   23   27   36                                                  
CONECT   30   24   26   40                                                  
CONECT   31   25   27   41                                                  
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37    3   14                                                       
CONECT   38    4   15                                                       
CONECT   39    5   21                                                       
CONECT   40   12   30                                                       
CONECT   41   13   31                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0033497
HETATM    1  C1  UNL     1       2.170   5.467   0.858  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.331   4.367   0.640  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.843   3.081   0.907  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.112   2.909   1.364  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.693   1.657   1.653  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.950   1.579   2.099  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.881   0.549   1.444  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.351  -0.755   1.698  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.615  -0.902   2.152  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.493  -1.811   1.470  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.896  -3.088   1.699  1.00  0.00           C  
HETATM   12  O4  UNL     1       4.035  -3.349   2.116  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.028  -4.137   1.467  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.764  -3.864   1.005  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.127  -5.054   0.774  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.368  -2.647   0.783  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.206  -1.641   1.007  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.730  -0.356   0.752  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.609  -0.121   0.268  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.840  -0.090  -1.086  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.215  -0.285  -1.955  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.077  -0.271  -3.329  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.178  -0.473  -4.162  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.947  -0.443  -5.559  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.192  -0.049  -3.819  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.278   0.151  -2.972  1.00  0.00           C  
HETATM   27  O7  UNL     1      -3.551   0.375  -3.447  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.924   0.431  -4.790  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.084   0.128  -1.604  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.182   0.330  -0.749  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.383   0.540  -1.311  1.00  0.00           O  
HETATM   32  C24 UNL     1      -2.956   0.300   0.593  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.963   0.487   1.509  1.00  0.00           C  
HETATM   34  O9  UNL     1      -5.156   0.697   1.154  1.00  0.00           O  
HETATM   35  C26 UNL     1      -3.629   0.438   2.853  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.346   0.212   3.271  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.048   0.171   4.752  1.00  0.00           C  
HETATM   38  O10 UNL     1      -1.405   0.038   2.389  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.689   0.078   1.114  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.581   0.706   0.978  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.061   1.975   0.709  1.00  0.00           C  
HETATM   42  H1  UNL     1       1.747   6.418   0.495  1.00  0.00           H  
HETATM   43  H2  UNL     1       3.104   5.299   0.256  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.506   5.555   1.912  1.00  0.00           H  
HETATM   45  H4  UNL     1       3.748   3.772   1.527  1.00  0.00           H  
HETATM   46  H5  UNL     1       5.584   0.935   2.365  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.229  -1.594   2.415  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.373  -5.161   1.658  1.00  0.00           H  
HETATM   49  H8  UNL     1       0.461  -5.895   0.371  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.593  -5.343   1.743  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.890  -4.786   0.007  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.185  -0.454  -1.533  1.00  0.00           H  
HETATM   53  H12 UNL     1       0.634   0.575  -5.890  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.810  -0.798  -6.144  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.082  -1.107  -5.841  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.366  -0.026  -4.886  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.117  -0.592  -5.181  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.880   0.995  -4.867  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.113   0.914  -5.371  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.259   0.698  -0.947  1.00  0.00           H  
HETATM   61  H20 UNL     1      -4.426   0.586   3.574  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.858  -0.399   5.251  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.049  -0.245   4.902  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.118   1.220   5.144  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.047   2.106   0.344  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   45
CONECT    5    6    7    7
CONECT    6   46
CONECT    7    8   40
CONECT    8    9   10   10
CONECT    9   47
CONECT   10   11   17
CONECT   11   12   12   13
CONECT   13   14   14   48
CONECT   14   15   16
CONECT   15   49   50   51
CONECT   16   17
CONECT   17   18   18
CONECT   18   19   40
CONECT   19   20   39   39
CONECT   20   21   21   29
CONECT   21   22   52
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   53   54   55
CONECT   25   26   56
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   57   58   59
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   60
CONECT   32   33   39
CONECT   33   34   34   35
CONECT   35   36   36   61
CONECT   36   37   38
CONECT   37   62   63   64
CONECT   38   39
CONECT   40   41   41
CONECT   41   65
END

HMDB0033497
     RDKit          3D
6-O-Demethylnigerone
 65 70  0  0  0  0  0  0  0  0999 V2000
    2.1696    5.4668    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    4.3666    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    3.0810    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    2.9090    1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.6565    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    1.5787    2.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.5490    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.7553    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.9017    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.8107    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.0883    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -3.3488    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -4.1370    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -3.8637    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -5.0537    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -2.6473    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -1.6409    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.3559    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -0.1207    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -0.0901   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -0.2849   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.2709   -3.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.4734   -4.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.4431   -5.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.0486   -3.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    0.1514   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.3745   -3.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.4307   -4.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    0.1275   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.3300   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830    0.5395   -1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    0.3002    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4869    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    0.6968    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.4379    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    0.2124    3.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.1711    4.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0379    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    0.0783    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.7062    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    1.9751    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    6.4175    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    5.2992    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    5.5546    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    3.7716    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    0.9353    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -1.5943    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -5.1608    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -5.8948    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -5.3430    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -4.7859    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -0.4543   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    0.5748   -5.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.7979   -6.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.1073   -5.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.0258   -4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -0.5921   -5.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    0.9950   -4.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.9137   -5.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.6985   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    0.5857    3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.3994    5.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493   -0.2451    4.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    1.2200    5.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    2.1055    0.3438 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 18 40  1  0
 40 41  2  0
 41  3  1  0
 40  7  1  0
 17 10  1  0
 39 19  2  0
 29 20  1  0
 39 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 31 60  1  0
 35 61  1  0
 37 62  1  0
 37 63  1  0
 37 64  1  0
 41 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₁₀

Average Molecular Weight

556.5163

Monoisotopic Molecular Weight

556.136946988

IUPAC Name

5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-10-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

Traditional Name

5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl}-8-methoxy-2-methylbenzo[g]chromen-4-one

CAS Registry Number

76045-68-6

SMILES

COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC

InChI Identifier

InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3

InChI Key

YPBKRWIKGTUGIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Biphenol
Chromone
1-naphthol
Benzopyran
Naphthalene
1-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033497)
Cell membrane (HMDB: HMDB0033497)

Source

Exogenous

Exogenous (HMDB: HMDB0033497)

Food

Food (HMDB: HMDB0033497)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033497)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	330 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.5e-05 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	0.0046 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.53 m³·mol⁻¹	ChemAxon
Polarizability	56.43 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]+	219.195	30932474
DeepCCS	[M-H]-	217.3	30932474
DeepCCS	[M-2H]-	250.54	30932474
DeepCCS	[M+Na]+	224.929	30932474
AllCCS	[M+H]+	228.1	32859911
AllCCS	[M+H-H2O]+	226.1	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.4	32859911
AllCCS	[M-H]-	223.3	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	224.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-O-Demethylnigerone	COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC	7138.2	Standard polar	33892256
6-O-Demethylnigerone	COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC	4282.0	Standard non polar	33892256
6-O-Demethylnigerone	COC1=CC2=C(C(O)=C1)C(O)=C1C(=O)C=C(C)OC1=C2C1=C2OC(C)=CC(=O)C2=C(O)C2=C1C=C(OC)C=C2OC	4940.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-O-Demethylnigerone,1TMS,isomer #1	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O)C4=C(O[Si](C)(C)C)C=C(OC)C=C34)C2=C1	5064.0	Semi standard non polar	33892256
6-O-Demethylnigerone,1TMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(O)C=C(OC)C=C34)C2=C1	5059.1	Semi standard non polar	33892256
6-O-Demethylnigerone,1TMS,isomer #3	COC1=CC(O)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1	5061.2	Semi standard non polar	33892256
6-O-Demethylnigerone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1	4905.9	Semi standard non polar	33892256
6-O-Demethylnigerone,2TMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=C(OC)C=C34)C2=C1	4911.1	Semi standard non polar	33892256
6-O-Demethylnigerone,2TMS,isomer #3	COC1=CC(O)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1	4878.0	Semi standard non polar	33892256
6-O-Demethylnigerone,3TMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(O[Si](C)(C)C)C=C(OC)C=C34)C2=C1	4736.6	Semi standard non polar	33892256
6-O-Demethylnigerone,1TBDMS,isomer #1	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C=C34)C2=C1	5207.9	Semi standard non polar	33892256
6-O-Demethylnigerone,1TBDMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=C(OC)C=C34)C2=C1	5208.5	Semi standard non polar	33892256
6-O-Demethylnigerone,1TBDMS,isomer #3	COC1=CC(O)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1	5212.8	Semi standard non polar	33892256
6-O-Demethylnigerone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1	5243.8	Semi standard non polar	33892256
6-O-Demethylnigerone,2TBDMS,isomer #2	COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C=C34)C2=C1	5256.3	Semi standard non polar	33892256
6-O-Demethylnigerone,2TBDMS,isomer #3	COC1=CC(O)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1	5252.3	Semi standard non polar	33892256
6-O-Demethylnigerone,3TBDMS,isomer #1	COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C4=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C=C34)C2=C1	5324.5	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 - 6-O-Demethylnigerone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0000290000-42998e78164c5014d660	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-2000196000-38c20188bebcbaedef92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS ("6-O-Demethylnigerone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Demethylnigerone GC-MS (TBDMS_3_1) - 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 - 6-O-Demethylnigerone 10V, Positive-QTOF	splash10-0a4i-0000090000-75e89d2a3129ff12abbb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 20V, Positive-QTOF	splash10-0a4r-0000090000-eefd23ac17081126c26d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 40V, Positive-QTOF	splash10-0a4s-0000890000-d60253847901d4f88d29	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 10V, Negative-QTOF	splash10-0a4i-0000090000-bc8c0d03b072ee2ace85	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 20V, Negative-QTOF	splash10-0a4r-0000190000-dbfa6e4ee693ea361f9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 40V, Negative-QTOF	splash10-0aca-1000950000-a759967ef9f853341a15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 10V, Negative-QTOF	splash10-0a4i-0000090000-49d1c41cc08e25618b8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 20V, Negative-QTOF	splash10-0a4i-0000090000-49d1c41cc08e25618b8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 40V, Negative-QTOF	splash10-0002-0001930000-dff3f7fe80dec239b8e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 10V, Positive-QTOF	splash10-0a4i-0000090000-f29279b5b0e5fedcf41b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 20V, Positive-QTOF	splash10-0a4i-0000090000-4ed171ead8aba6342fb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Demethylnigerone 40V, Positive-QTOF	splash10-00bl-0000590000-1496ff1626899d2758ab	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	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

FDB011549

KNApSAcK ID

C00054506

Chemspider ID

30777013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751437

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1836131

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 6-O-Demethylnigerone (HMDB0033497)

MOL for HMDB0033497 (6-O-Demethylnigerone)

3D MOL for HMDB0033497 (6-O-Demethylnigerone)

3D SDF for HMDB0033497 (6-O-Demethylnigerone)

3D-SDF for HMDB0033497 (6-O-Demethylnigerone)

PDB for HMDB0033497 (6-O-Demethylnigerone)

3D PDB for HMDB0033497 (6-O-Demethylnigerone)

SMILES for HMDB0033497 (6-O-Demethylnigerone)

INCHI for HMDB0033497 (6-O-Demethylnigerone)

Structure for HMDB0033497 (6-O-Demethylnigerone)

3D Structure for HMDB0033497 (6-O-Demethylnigerone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra