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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:23 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030196

Secondary Accession Numbers

HMDB30196

Metabolite Identification

Common Name

Fagopyrine

Description

Fagopyrine belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Fagopyrine is a very strong basic compound (based on its pKa). Outside of the human body, fagopyrine has been detected, but not quantified in, cereals and cereal products and common buckwheats. This could make fagopyrine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305042D          

 50 59  0  0  0  0            999 V2000
    0.7145    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -6.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -7.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -6.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -5.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
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 45 35  1  0  0  0  0
 46 36  1  0  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 39  2  0  0  0  0
 50 40  2  0  0  0  0
M  END

HMDB0030196
     RDKit          3D
Fagopyrine
 84 93  0  0  0  0  0  0  0  0999 V2000
   -3.2636   -5.8432   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2551   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6629   -4.2600   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -2.1464   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 84  1  0
M  END


  Mrv0541 05061305042D          

 50 59  0  0  0  0            999 V2000
    0.7145    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030196

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3

> <INCHI_KEY>
ROFJUMITFMRBRF-UHFFFAOYSA-N

> <FORMULA>
C40H34N2O8

> <MOLECULAR_WEIGHT>
670.7066

> <EXACT_MASS>
670.231516074

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62516173367528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
6.497134203935324

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.846979009490579

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.129221696155484

> <JCHEM_PKA_STRONGEST_BASIC>
11.662466849769773

> <JCHEM_POLAR_SURFACE_AREA>
179.57999999999998

> <JCHEM_REFRACTIVITY>
189.43220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030196
     RDKit          3D
Fagopyrine
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 39 80  1  0
 40 81  1  0
 42 82  1  0
 42 83  1  0
 42 84  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       1.334   0.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.326  -0.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.432  -6.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.870 -12.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.440  -5.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.383 -13.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.919  -5.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.366 -11.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.936  -3.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.391 -11.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.854   1.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.179  -3.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.846  -0.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.830  -2.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.415  -4.432   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.374 -10.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.366   0.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.326  -5.014   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.350  -1.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.342  -2.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.903  -4.141   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.870  -8.798   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.870  -0.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.838  -5.305   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.862  -1.813   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.846  -4.141   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366  -3.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.358  -4.432   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.879  -3.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.862  -5.887   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.383  -5.014   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.374  -6.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.887  -2.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.854  -7.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.895  -5.305   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.879  -7.633   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.399  -2.686   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.358  -8.507   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.383  -0.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.342  -6.760   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      12.424  -3.268   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       7.887 -10.544   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       6.374   1.971   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.683  -6.178   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.399  -6.760   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.391  -7.924   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.407  -1.522   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.350  -9.671   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.391   0.224   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.334  -7.924   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   41                                                       
CONECT   10    6   42                                                       
CONECT   11   13   17                                                       
CONECT   12   14   18                                                       
CONECT   13    1   11   19                                                  
CONECT   14    2   12   20                                                  
CONECT   15    7   21   41                                                  
CONECT   16    8   22   42                                                  
CONECT   17   11   23   43                                                  
CONECT   18   12   24   44                                                  
CONECT   19   13   20   25                                                  
CONECT   20   14   19   26                                                  
CONECT   21   15   35   37                                                  
CONECT   22   16   36   38                                                  
CONECT   23   17   25   39                                                  
CONECT   24   18   26   40                                                  
CONECT   25   19   23   27                                                  
CONECT   26   20   24   28                                                  
CONECT   27   25   28   29                                                  
CONECT   28   26   27   30                                                  
CONECT   29   27   31   33                                                  
CONECT   30   28   32   34                                                  
CONECT   31   29   32   35                                                  
CONECT   32   30   31   36                                                  
CONECT   33   29   37   39                                                  
CONECT   34   30   38   40                                                  
CONECT   35   21   31   45                                                  
CONECT   36   22   32   46                                                  
CONECT   37   21   33   47                                                  
CONECT   38   22   34   48                                                  
CONECT   39   23   33   49                                                  
CONECT   40   24   34   50                                                  
CONECT   41    9   15                                                       
CONECT   42   10   16                                                       
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   35                                                            
CONECT   46   36                                                            
CONECT   47   37                                                            
CONECT   48   38                                                            
CONECT   49   39                                                            
CONECT   50   40                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  118    0
END

COMPND    HMDB0030196
HETATM    1  C1  UNL     1      -3.264  -5.843  -1.062  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.093  -5.255  -0.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.937  -6.042  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.313  -5.477  -0.274  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.487  -6.239  -0.312  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.413  -4.113  -0.132  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.641  -3.517  -0.129  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.663  -4.260  -0.194  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.757  -2.146  -0.059  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.025  -1.588  -0.066  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.054  -2.469  -0.130  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.192  -0.224  -0.006  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.569   0.270  -0.171  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.269   0.855   0.976  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.685   1.211   0.680  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.332   0.142  -0.172  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.535   0.132  -1.492  1.00  0.00           C  
HETATM   18  N1  UNL     1       5.274  -0.524  -1.120  1.00  0.00           N  
HETATM   19  C15 UNL     1       2.084   0.621   0.062  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.324   1.956   0.114  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.828   0.070   0.068  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.321   0.852   0.145  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.248   2.206   0.221  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.871   2.949   0.204  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.419   2.966   0.325  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.328   4.429   0.246  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.321   5.120   1.545  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.546   6.592   1.409  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.933   7.169   0.166  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.223   6.332  -1.053  1.00  0.00           C  
HETATM   31  N2  UNL     1      -0.591   5.008  -0.835  1.00  0.00           N  
HETATM   32  C25 UNL     1      -2.648   2.367   0.352  1.00  0.00           C  
HETATM   33  O6  UNL     1      -3.838   3.040   0.461  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.755   0.987   0.272  1.00  0.00           C  
HETATM   35  C27 UNL     1      -4.001   0.414   0.279  1.00  0.00           C  
HETATM   36  O7  UNL     1      -5.030   1.095   0.369  1.00  0.00           O  
HETATM   37  C28 UNL     1      -4.121  -0.952   0.180  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.379  -1.518   0.214  1.00  0.00           C  
HETATM   39  O8  UNL     1      -6.483  -0.701   0.304  1.00  0.00           O  
HETATM   40  C30 UNL     1      -5.493  -2.885   0.156  1.00  0.00           C  
HETATM   41  C31 UNL     1      -4.356  -3.691   0.057  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.535  -5.052   0.730  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.118  -3.143  -0.011  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.989  -3.909  -0.117  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.682  -3.326  -0.058  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.601  -1.928   0.006  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.660  -1.322   0.008  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.730  -1.155   0.075  1.00  0.00           C  
HETATM   49  C39 UNL     1      -2.994  -1.705   0.079  1.00  0.00           C  
HETATM   50  C40 UNL     1      -1.602   0.229   0.167  1.00  0.00           C  
HETATM   51  H1  UNL     1      -3.572  -6.835  -0.759  1.00  0.00           H  
HETATM   52  H2  UNL     1      -3.883  -5.187  -1.649  1.00  0.00           H  
HETATM   53  H3  UNL     1      -2.675  -6.234  -2.042  1.00  0.00           H  
HETATM   54  H4  UNL     1      -1.052  -7.108  -0.476  1.00  0.00           H  
HETATM   55  H5  UNL     1       1.296  -7.219  -0.655  1.00  0.00           H  
HETATM   56  H6  UNL     1       5.001  -2.490  -0.157  1.00  0.00           H  
HETATM   57  H7  UNL     1       4.427   1.268  -0.849  1.00  0.00           H  
HETATM   58  H8  UNL     1       4.782   1.716   1.423  1.00  0.00           H  
HETATM   59  H9  UNL     1       5.342   0.118   1.850  1.00  0.00           H  
HETATM   60  H10 UNL     1       6.789   2.192   0.222  1.00  0.00           H  
HETATM   61  H11 UNL     1       7.275   1.171   1.650  1.00  0.00           H  
HETATM   62  H12 UNL     1       7.181  -0.856   0.283  1.00  0.00           H  
HETATM   63  H13 UNL     1       8.406   0.339  -0.391  1.00  0.00           H  
HETATM   64  H14 UNL     1       6.990  -0.455  -2.281  1.00  0.00           H  
HETATM   65  H15 UNL     1       6.302   1.175  -1.771  1.00  0.00           H  
HETATM   66  H16 UNL     1       4.723  -0.780  -1.957  1.00  0.00           H  
HETATM   67  H17 UNL     1       3.198   2.420   0.090  1.00  0.00           H  
HETATM   68  H18 UNL     1       0.958   3.942   0.280  1.00  0.00           H  
HETATM   69  H19 UNL     1      -2.449   4.717  -0.134  1.00  0.00           H  
HETATM   70  H20 UNL     1      -0.293   4.983   2.010  1.00  0.00           H  
HETATM   71  H21 UNL     1      -2.092   4.689   2.220  1.00  0.00           H  
HETATM   72  H22 UNL     1      -2.628   6.763   1.368  1.00  0.00           H  
HETATM   73  H23 UNL     1      -1.077   7.154   2.265  1.00  0.00           H  
HETATM   74  H24 UNL     1       0.157   7.276   0.261  1.00  0.00           H  
HETATM   75  H25 UNL     1      -1.368   8.188  -0.023  1.00  0.00           H  
HETATM   76  H26 UNL     1      -2.325   6.107  -1.139  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.807   6.782  -1.936  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.905   4.463  -1.709  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.033   3.993   0.538  1.00  0.00           H  
HETATM   80  H30 UNL     1      -7.400  -1.151   0.308  1.00  0.00           H  
HETATM   81  H31 UNL     1      -6.461  -3.386   0.181  1.00  0.00           H  
HETATM   82  H32 UNL     1      -5.335  -5.657   0.350  1.00  0.00           H  
HETATM   83  H33 UNL     1      -5.144  -4.702   1.715  1.00  0.00           H  
HETATM   84  H34 UNL     1      -3.723  -5.425   1.323  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3   44
CONECT    3    4   54
CONECT    4    5    6    6
CONECT    5   55
CONECT    6    7   45
CONECT    7    8    8    9
CONECT    9   10   47   47
CONECT   10   11   12   12
CONECT   11   56
CONECT   12   13   19
CONECT   13   14   18   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   66
CONECT   19   20   21   21
CONECT   20   67
CONECT   21   22   47
CONECT   22   23   50   50
CONECT   23   24   25   25
CONECT   24   68
CONECT   25   26   32
CONECT   26   27   31   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   78
CONECT   32   33   34   34
CONECT   33   79
CONECT   34   35   50
CONECT   35   36   36   37
CONECT   37   38   38   49
CONECT   38   39   40
CONECT   39   80
CONECT   40   41   41   81
CONECT   41   42   43
CONECT   42   82   83   84
CONECT   43   44   44   49
CONECT   44   45
CONECT   45   46   46
CONECT   46   47   48
CONECT   48   49   49   50
END

HMDB0030196
     RDKit          3D
Fagopyrine
 84 93  0  0  0  0  0  0  0  0999 V2000
   -3.2636   -5.8432   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -5.2551   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -6.0423   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -5.4773   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -6.2389   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -4.1135   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -3.5169   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -4.2600   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -2.1464   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.5876   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -2.4691   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -0.2239   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.2698   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2685    0.8550    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    1.2111    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    0.1421   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.1316   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.5240   -1.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841    0.6213    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.9565    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    0.0705    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.8518    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    2.2060    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.9487    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    2.9655    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    4.4288    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    5.1202    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    6.5921    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    7.1688    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    6.3319   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    5.0079   -0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.3666    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    3.0399    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    0.9869    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    0.4140    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    1.0946    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -0.9521    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.5175    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826   -0.7005    0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -2.8848    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -3.6907    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -5.0515    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -3.1427   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.9093   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -3.3263   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -1.9281    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -1.3225    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.1554    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -1.7050    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.2286    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -6.8346   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -5.1869   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -6.2338   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -7.1077   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -7.2189   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -2.4903   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    1.2678   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    1.7163    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    0.1175    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    2.1922    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    1.1711    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1815   -0.8557    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    0.3390   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -0.4549   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.1752   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.7797   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    2.4202    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    3.9420    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    4.7167   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    4.9833    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    4.6891    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    6.7632    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    7.1539    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    7.2761    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    8.1880   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    6.1074   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    6.7822   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048    4.4627   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    3.9934    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -1.1511    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614   -3.3857    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -5.6568    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -4.7019    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -5.4253    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 42 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9ci	HMDB
3-Carbomethoxy-rifamycin S	HMDB
Fagopyrin	MeSH

Chemical Formula

C₄₀H₃₄N₂O₈

Average Molecular Weight

670.7066

Monoisotopic Molecular Weight

670.231516074

IUPAC Name

5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

Traditional Name

CAS Registry Number

72393-03-4

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12

InChI Identifier

InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3

InChI Key

ROFJUMITFMRBRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-a-pyrene
Benzo-e-pyrene
Phenanthro-perylenequinone
Perylenequinone
Chrysene
Triphenylene
Phenanthrol
Anthracene
Phenanthrene
2-naphthol
1-naphthol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Vinylogous acid
Polyol
Organoheterocyclic compound
Azacycle
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030196)

Cellular substructure

Membrane (HMDB: HMDB0030196)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030196)

Source

Endogenous

Endogenous (HMDB: HMDB0030196)

Plant

Poaceae (HMDB: HMDB0030196)

Exogenous

Food

Food (HMDB: HMDB0030196)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Common buckwheat (FooDB: FOOD00079)

Cereals and cereal products (FooDB: FOOD00858)

Not Available

HIV-reverse-transcriptase inhibitor (HMDB: HMDB0030196)

photoactive (HMDB: HMDB0030196)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.83	ALOGPS
logP	6.5	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	11.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	179.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	189.43 m³·mol⁻¹	ChemAxon
Polarizability	73.63 Å³	ChemAxon
Number of Rings	10	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-2H]-	292.083	30932474
DeepCCS	[M+Na]+	266.229	30932474
AllCCS	[M+H]+	247.6	32859911
AllCCS	[M+H-H2O]+	246.8	32859911
AllCCS	[M+NH4]+	248.4	32859911
AllCCS	[M+Na]+	248.6	32859911
AllCCS	[M-H]-	243.7	32859911
AllCCS	[M+Na-2H]-	246.4	32859911
AllCCS	[M+HCOO]-	249.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fagopyrine	CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12	5010.0	Standard polar	33892256
Fagopyrine	CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12	4146.0	Standard non polar	33892256
Fagopyrine	CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12	6972.4	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 - Fagopyrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-1000009000-d71a85c9a865544c3f02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fagopyrine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	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 - Fagopyrine 10V, Positive-QTOF	splash10-00di-1000009000-cef361c4bd290146a1dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 20V, Positive-QTOF	splash10-0fl0-5000009000-1ee28e4e7a67b93e9785	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 40V, Positive-QTOF	splash10-001i-9000057000-123fb11ccc37b912b549	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 10V, Negative-QTOF	splash10-014i-0000009000-e5024430000d8b1ce787	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 20V, Negative-QTOF	splash10-014i-2000019000-bdea7159d5ee1edfb678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 40V, Negative-QTOF	splash10-0fsi-7000039000-d8c4b41ee8eb641d8cbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 10V, Positive-QTOF	splash10-00di-0000009000-30237d532d79f0fff55c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 20V, Positive-QTOF	splash10-00di-0000009000-ad9f658ba14934926f39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 40V, Positive-QTOF	splash10-0ul4-2100039000-2013d44db014596c3e0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 10V, Negative-QTOF	splash10-014i-0000009000-85c3e21d35790c42d027	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 20V, Negative-QTOF	splash10-014i-0000029000-60e5097011b61158f2f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fagopyrine 40V, Negative-QTOF	splash10-0gvp-0000098000-847b7db6e38f33cc1aeb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002014

KNApSAcK ID

Not Available

Chemspider ID

4589856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488537

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 Fagopyrine (HMDB0030196)

MOL for HMDB0030196 (Fagopyrine)

3D MOL for HMDB0030196 (Fagopyrine)

3D SDF for HMDB0030196 (Fagopyrine)

3D-SDF for HMDB0030196 (Fagopyrine)

PDB for HMDB0030196 (Fagopyrine)

3D PDB for HMDB0030196 (Fagopyrine)

SMILES for HMDB0030196 (Fagopyrine)

INCHI for HMDB0030196 (Fagopyrine)

Structure for HMDB0030196 (Fagopyrine)

3D Structure for HMDB0030196 (Fagopyrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra