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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:13:51 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033496

Secondary Accession Numbers

HMDB33496

Metabolite Identification

Common Name

Nigerone

Description

Nigerone 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. Nigerone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Nigerone.

Structure

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


  Mrv0541 05061307092D          

 42 47  0  0  0  0            999 V2000
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M  END

HMDB0033496
     RDKit          3D
Nigerone
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M  END


  Mrv0541 05061307092D          

 42 47  0  0  0  0            999 V2000
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 15  9  2  0  0  0  0
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 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  1  0  0  0  0
 30 28  2  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 26  2  0  0  0  0
 32 28  1  0  0  0  0
 33 19  2  0  0  0  0
 34 20  2  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37  3  1  0  0  0  0
 37 15  1  0  0  0  0
 38  4  1  0  0  0  0
 38 16  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 40  6  1  0  0  0  0
 40 22  1  0  0  0  0
 41 13  1  0  0  0  0
 41 31  1  0  0  0  0
 42 14  1  0  0  0  0
 42 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033496

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(OC)C=C3OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O10/c1-13-7-19(33)27-29(35)23-17(9-15(37-3)11-21(23)39-5)25(31(27)41-13)26-18-10-16(38-4)12-22(40-6)24(18)30(36)28-20(34)8-14(2)42-32(26)28/h7-12,35-36H,1-6H3

> <INCHI_KEY>
MBDIPBHBEVOYQB-UHFFFAOYSA-N

> <FORMULA>
C32H26O10

> <MOLECULAR_WEIGHT>
570.5428

> <EXACT_MASS>
570.152597052

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
58.431525549337394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.4582238919999995

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.335808422588265

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6538549729183805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253959458500679

> <JCHEM_POLAR_SURFACE_AREA>
129.98000000000002

> <JCHEM_REFRACTIVITY>
156.00759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033496
     RDKit          3D
Nigerone
 68 73  0  0  0  0  0  0  0  0999 V2000
    2.4279   -3.1459    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.3335    3.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.6641    2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -1.7650    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -1.1010    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591   -1.2476    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -2.0198    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.3293    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.3519   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    0.3197   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.1311   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.8110   -2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    1.7324   -3.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.5688   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    2.6228   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.4455   -3.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    1.9536   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.2154   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.5450   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    0.6575    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.2377   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.2152   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.1440   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -3.1226   -2.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -4.0803   -3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -2.0616   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -1.0883   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399   -1.0610   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -2.0347   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -0.1883    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    0.8034    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    0.9794    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    1.7207    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    2.7059    2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.8072    2.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    3.5882    2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    3.4717    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    4.4222    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    2.5234    1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    1.6474    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.2145    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.8868    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -4.1524    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -3.3112    5.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.7078    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -2.3791    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.8715    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062   -3.1172    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -1.7056    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.0750   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.1046   -4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    3.9388   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.8617   -4.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    4.2683   -4.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.2650   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -3.5806   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -4.4773   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -4.9757   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.7595   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.0501   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453   -1.8994   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -2.0475   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817    0.5454    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    4.3671    3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    3.8688    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    5.1812    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    4.9500    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -0.7940    1.8417 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  2  0
 42  3  1  0
 41  8  1  0
 18 11  1  0
 40 20  2  0
 30 21  1  0
 40 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 32 63  1  0
 36 64  1  0
 38 65  1  0
 38 66  1  0
 38 67  1  0
 42 68  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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   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       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   13   19                                                       
CONECT    8   14   20                                                       
CONECT    9   15   17                                                       
CONECT   10   16   18                                                       
CONECT   11   15   21                                                       
CONECT   12   16   22                                                       
CONECT   13    1    7   41                                                  
CONECT   14    2    8   42                                                  
CONECT   15    9   11   37                                                  
CONECT   16   10   12   38                                                  
CONECT   17    9   23   25                                                  
CONECT   18   10   24   26                                                  
CONECT   19    7   27   33                                                  
CONECT   20    8   28   34                                                  
CONECT   21   11   23   39                                                  
CONECT   22   12   24   40                                                  
CONECT   23   17   21   29                                                  
CONECT   24   18   22   30                                                  
CONECT   25   17   26   31                                                  
CONECT   26   18   25   32                                                  
CONECT   27   19   29   31                                                  
CONECT   28   20   30   32                                                  
CONECT   29   23   27   35                                                  
CONECT   30   24   28   36                                                  
CONECT   31   25   27   41                                                  
CONECT   32   26   28   42                                                  
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   29                                                            
CONECT   36   30                                                            
CONECT   37    3   15                                                       
CONECT   38    4   16                                                       
CONECT   39    5   21                                                       
CONECT   40    6   22                                                       
CONECT   41   13   31                                                       
CONECT   42   14   32                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0033496
HETATM    1  C1  UNL     1       2.428  -3.146   4.177  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.625  -2.334   3.376  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.076  -1.664   2.252  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.388  -1.765   1.846  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.841  -1.101   0.728  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.159  -1.248   0.384  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.092  -2.020   1.075  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.955  -0.329   0.018  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.360   0.352  -1.103  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.622   0.320  -1.584  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.432   1.131  -1.806  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.854   1.811  -2.933  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.039   1.732  -3.317  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.919   2.569  -3.603  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.603   2.623  -3.130  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.356   3.445  -3.881  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.258   1.954  -2.050  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.130   1.215  -1.381  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.692   0.545  -0.261  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.695   0.657   0.160  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.644  -0.238  -0.316  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.211  -1.215  -1.188  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.095  -2.144  -1.706  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.639  -3.123  -2.585  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.530  -4.080  -3.124  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.411  -2.062  -1.326  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.900  -1.088  -0.444  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.240  -1.061  -0.101  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.093  -2.035  -0.662  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.981  -0.188   0.043  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.370   0.803   0.916  1.00  0.00           C  
HETATM   32  O8  UNL     1      -4.642   0.979   1.360  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.409   1.721   1.407  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.834   2.706   2.283  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.037   2.807   2.651  1.00  0.00           O  
HETATM   36  C27 UNL     1      -1.881   3.588   2.748  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.576   3.472   2.344  1.00  0.00           C  
HETATM   38  C29 UNL     1       0.456   4.422   2.843  1.00  0.00           C  
HETATM   39  O10 UNL     1      -0.220   2.523   1.513  1.00  0.00           O  
HETATM   40  C30 UNL     1      -1.105   1.647   1.037  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.623  -0.215   0.413  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.195  -0.887   1.532  1.00  0.00           C  
HETATM   43  H1  UNL     1       2.593  -4.152   3.753  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.888  -3.311   5.147  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.403  -2.708   4.438  1.00  0.00           H  
HETATM   46  H4  UNL     1       4.106  -2.379   2.405  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.071  -1.871   2.165  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.006  -3.117   0.862  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.109  -1.706   0.713  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.458  -0.075  -1.381  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.211   3.105  -4.474  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.057   3.939  -3.169  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.889   2.862  -4.654  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.179   4.268  -4.406  1.00  0.00           H  
HETATM   55  H13 UNL     1      -0.170  -1.265  -1.477  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.133  -3.581  -3.904  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.220  -4.477  -2.322  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.992  -4.976  -3.499  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.127  -2.759  -1.703  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.798  -3.050  -0.320  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.145  -1.899  -0.320  1.00  0.00           H  
HETATM   62  H20 UNL     1      -6.038  -2.047  -1.773  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.482   0.545   1.220  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.147   4.367   3.424  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.257   3.869   3.374  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.022   5.181   3.499  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.876   4.950   1.958  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.141  -0.794   1.842  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   47   48   49
CONECT    8    9   41
CONECT    9   10   11   11
CONECT   10   50
CONECT   11   12   18
CONECT   12   13   13   14
CONECT   14   15   15   51
CONECT   15   16   17
CONECT   16   52   53   54
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   41
CONECT   20   21   40   40
CONECT   21   22   22   30
CONECT   22   23   55
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   56   57   58
CONECT   26   27   59
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   60   61   62
CONECT   30   31
CONECT   31   32   33   33
CONECT   32   63
CONECT   33   34   40
CONECT   34   35   35   36
CONECT   36   37   37   64
CONECT   37   38   39
CONECT   38   65   66   67
CONECT   39   40
CONECT   41   42   42
CONECT   42   68
END

HMDB0033496
     RDKit          3D
Nigerone
 68 73  0  0  0  0  0  0  0  0999 V2000
    2.4279   -3.1459    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.3335    3.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.6641    2.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -1.7650    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -1.1010    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591   -1.2476    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -2.0198    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.3293    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.3519   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    0.3197   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    1.1311   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.8110   -2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    1.7324   -3.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.5688   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    2.6228   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.4455   -3.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    1.9536   -2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.2154   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.5450   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    0.6575    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.2377   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -1.2152   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.1440   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -3.1226   -2.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -4.0803   -3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -2.0616   -1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -1.0883   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399   -1.0610   -0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -2.0347   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -0.1883    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    0.8034    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    0.9794    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    1.7207    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    2.7059    2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.8072    2.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    3.5882    2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    3.4717    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    4.4222    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    2.5234    1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    1.6474    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.2145    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.8868    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -4.1524    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -3.3112    5.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.7078    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -2.3791    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.8715    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062   -3.1172    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -1.7056    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.0750   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.1046   -4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    3.9388   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.8617   -4.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    4.2683   -4.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.2650   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -3.5806   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -4.4773   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -4.9757   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.7595   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977   -3.0501   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1453   -1.8994   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -2.0475   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817    0.5454    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    4.3671    3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    3.8688    3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    5.1812    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    4.9500    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -0.7940    1.8417 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  2  0
 42  3  1  0
 41  8  1  0
 18 11  1  0
 40 20  2  0
 30 21  1  0
 40 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
 10 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 32 63  1  0
 36 64  1  0
 38 65  1  0
 38 66  1  0
 38 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,5'-Dihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl[10,10'-bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 9ci	HMDB
Nigerone	MeSH

Chemical Formula

C₃₂H₂₆O₁₀

Average Molecular Weight

570.5428

Monoisotopic Molecular Weight

570.152597052

IUPAC Name

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

Traditional Name

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

CAS Registry Number

76069-41-5

SMILES

COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(OC)C=C3OC)C(OC)=C1

InChI Identifier

InChI=1S/C32H26O10/c1-13-7-19(33)27-29(35)23-17(9-15(37-3)11-21(23)39-5)25(31(27)41-13)26-18-10-16(38-4)12-22(40-6)24(18)30(36)28-20(34)8-14(2)42-32(26)28/h7-12,35-36H,1-6H3

InChI Key

MBDIPBHBEVOYQB-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
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen 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: HMDB0033496)
Cell membrane (HMDB: HMDB0033496)

Source

Exogenous

Exogenous (HMDB: HMDB0033496)

Food

Food (HMDB: HMDB0033496)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033496)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	330 °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	0.0044 g/L	ALOGPS
logP	4.24	ALOGPS
logP	5.46	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.01 m³·mol⁻¹	ChemAxon
Polarizability	58.43 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]+	233.936	30932474
DeepCCS	[M-H]-	232.04	30932474
DeepCCS	[M-2H]-	265.28	30932474
DeepCCS	[M+Na]+	239.622	30932474
AllCCS	[M+H]+	230.8	32859911
AllCCS	[M+H-H2O]+	228.9	32859911
AllCCS	[M+NH4]+	232.5	32859911
AllCCS	[M+Na]+	233.0	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	228.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.85 minutes	32390414
Predicted by Siyang on May 30, 2022	17.6997 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3072.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	768.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1162.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1332.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	702.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2347.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	570.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	605.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	245.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	282.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	27.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nigerone	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(OC)C=C3OC)C(OC)=C1	7000.9	Standard polar	33892256
Nigerone	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(OC)C=C3OC)C(OC)=C1	4538.2	Standard non polar	33892256
Nigerone	COC1=CC2=C(C(O)=C3C(=O)C=C(C)OC3=C2C2=C3OC(C)=CC(=O)C3=C(O)C3=C2C=C(OC)C=C3OC)C(OC)=C1	4995.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nigerone,1TMS,isomer #1	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(OC)C=C(OC)C=C34)C2=C1	5016.1	Semi standard non polar	33892256
Nigerone,2TMS,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(OC)C=C(OC)C=C34)C2=C1	4850.8	Semi standard non polar	33892256
Nigerone,1TBDMS,isomer #1	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(OC)C=C(OC)C=C34)C2=C1	5158.3	Semi standard non polar	33892256
Nigerone,2TBDMS,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(OC)C=C(OC)C=C34)C2=C1	5233.7	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 - Nigerone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0000090000-5ea4a202ef6dfaca0856	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigerone GC-MS (1 TMS) - 70eV, Positive	splash10-004i-1000069000-f795399d882d33f65e28	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigerone GC-MS ("Nigerone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigerone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigerone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nigerone GC-MS (TBDMS_2_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 - Nigerone 10V, Positive-QTOF	splash10-00di-0000090000-a5a94b405edb9c6135a3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 20V, Positive-QTOF	splash10-00di-0000090000-d2ef5617569ee2acfe74	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 40V, Positive-QTOF	splash10-05bb-1000590000-24c95ea424f7a4e3cf16	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 10V, Negative-QTOF	splash10-014i-0000090000-c912ef8353ccf52d6f51	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 20V, Negative-QTOF	splash10-014i-0000090000-52baa015bd4bc2c1c531	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 40V, Negative-QTOF	splash10-00dr-1000590000-88c1fa088960079d7eb8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 10V, Negative-QTOF	splash10-014i-0000090000-d0c1e2d0c0af858f93c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 20V, Negative-QTOF	splash10-014i-0000090000-d0c1e2d0c0af858f93c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 40V, Negative-QTOF	splash10-08i0-0000290000-b09a7b1b27dfa99903ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 10V, Positive-QTOF	splash10-00di-0000090000-19d2aaec626c05e425d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 20V, Positive-QTOF	splash10-00di-0000090000-c723e3470347255cc383	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nigerone 40V, Positive-QTOF	splash10-0avi-0000590000-81fe633f87a09c5dcda4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011548

KNApSAcK ID

C00057541

Chemspider ID

131805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

149547

PDB ID

Not Available

ChEBI ID

145950

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 Nigerone (HMDB0033496)

MOL for HMDB0033496 (Nigerone)

3D MOL for HMDB0033496 (Nigerone)

3D SDF for HMDB0033496 (Nigerone)

3D-SDF for HMDB0033496 (Nigerone)

PDB for HMDB0033496 (Nigerone)

3D PDB for HMDB0033496 (Nigerone)

SMILES for HMDB0033496 (Nigerone)

INCHI for HMDB0033496 (Nigerone)

Structure for HMDB0033496 (Nigerone)

3D Structure for HMDB0033496 (Nigerone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra