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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:57:16 UTC

Update Date

2021-09-24 02:57:16 UTC

HMDB ID

HMDB0303575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Capsanthone

Description

Capsanthone is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Capsanthone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Capsanthone can be found in a number of food items such as yellow bell pepper, italian sweet red pepper, red bell pepper, and pepper (c. frutescens), which makes capsanthone a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241215212D          

 43 44  0  0  0  0            999 V2000
    1.4425    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8333    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5139    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0303575
     RDKit          3D
Capsanthone
 97 98  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241215212D          

 43 44  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303575

> <DATABASE_NAME>
hmdb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

> <INCHI_KEY>
RSVFJNWBMXVMGE-QGLVDCRNSA-N

> <FORMULA>
C40H54O3

> <MOLECULAR_WEIGHT>
582.855

> <EXACT_MASS>
582.407295594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.43110616710544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
8.712871962333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492102312150475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897196605926212

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
193.93570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303575
     RDKit          3D
Capsanthone
 97 98  0  0  0  0  0  0  0  0999 V2000
  -10.8520   -4.0134    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999   -4.8403    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4421   -4.1981    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212   -2.7708    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   -2.0266    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365   -0.5576    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024   -0.0486    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2105    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -0.2772    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    0.4927    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    0.0327    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.3878    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7848    1.0840    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2508    1.0884    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5109    0.3350    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.9155    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.1452    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    0.7166    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -0.1250    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    2.1172    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663    2.7741    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384    4.1708   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660    4.5654   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    5.1392   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1679   -0.6284    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9595    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8982   -0.1647   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    2.7226    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596    2.1527    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    6.3244   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.693   4.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.462   5.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.001   5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.617   4.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.155   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.846   7.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.693   2.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.309   1.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.849   1.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.003  -0.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.463  -0.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.541  -1.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.001  -1.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.231  -2.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.693  -2.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.231  -1.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.694  -5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.310  -4.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.849  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.465  -2.615   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.003  -2.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.541  -1.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.002  -1.693   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.233  -0.461   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.310   0.615   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.154   1.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.230   0.461   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.154   0.615   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.154  -0.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.539  -0.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.693  -2.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.615   2.923   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.154   2.923   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.154   1.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.769  -3.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.231  -3.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.693  -4.617   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.231  -4.463   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.155  -5.694   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.539  -7.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.385   2.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.539   1.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.925   2.001   0.000  0.00  0.00           C+0
CONECT    1    2   33                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    4    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15                                                            
CONECT   17   18   39                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24                                                            
CONECT   26   27   42                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   24   29   31   42                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    1    7   32   34                                             
CONECT   34   33                                                            
CONECT   35   15   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   17   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   26   30   41   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0303575
HETATM    1  C1  UNL     1     -10.852  -4.013   0.585  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.600  -4.840   0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.442  -4.198   0.332  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.421  -2.771   0.598  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.350  -2.027   0.672  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.536  -0.558   0.946  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.902  -0.049   1.116  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.497   0.210   1.042  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.143  -0.277   0.907  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.073   0.493   0.973  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.707   0.033   0.857  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.382  -1.388   0.654  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.661   0.867   0.908  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.307   0.343   0.801  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.785   1.084   0.798  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.095   0.461   0.705  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.251   1.088   0.655  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.301   2.552   0.675  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.511   0.335   0.731  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.707   0.915   0.667  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.936   0.145   0.758  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.104   0.717   0.672  1.00  0.00           C  
HETATM   23  C23 UNL     1       9.335  -0.125   0.789  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.225   2.117   0.327  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.366   2.774   0.256  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.538   4.171  -0.102  1.00  0.00           C  
HETATM   27  O1  UNL     1      10.766   4.565  -0.013  1.00  0.00           O  
HETATM   28  C27 UNL     1       8.546   5.139  -0.540  1.00  0.00           C  
HETATM   29  C28 UNL     1       9.322   6.481  -0.724  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.405   5.448   0.327  1.00  0.00           C  
HETATM   31  C30 UNL     1       6.193   5.344  -0.516  1.00  0.00           C  
HETATM   32  O2  UNL     1       5.076   5.786  -0.237  1.00  0.00           O  
HETATM   33  C31 UNL     1       6.542   4.617  -1.766  1.00  0.00           C  
HETATM   34  C32 UNL     1       8.013   4.850  -1.928  1.00  0.00           C  
HETATM   35  C33 UNL     1       8.117   6.080  -2.852  1.00  0.00           C  
HETATM   36  C34 UNL     1       8.691   3.724  -2.613  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.295  -5.073  -0.001  1.00  0.00           C  
HETATM   38  C36 UNL     1      -5.912  -4.591   0.154  1.00  0.00           C  
HETATM   39  C37 UNL     1      -7.460  -5.446  -1.498  1.00  0.00           C  
HETATM   40  C38 UNL     1      -7.394  -6.413   0.741  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.693  -7.097   0.616  1.00  0.00           C  
HETATM   42  O3  UNL     1      -8.550  -8.323  -0.080  1.00  0.00           O  
HETATM   43  C40 UNL     1      -9.778  -6.272   0.005  1.00  0.00           C  
HETATM   44  H1  UNL     1     -10.884  -3.235  -0.188  1.00  0.00           H  
HETATM   45  H2  UNL     1     -11.745  -4.673   0.484  1.00  0.00           H  
HETATM   46  H3  UNL     1     -10.773  -3.521   1.573  1.00  0.00           H  
HETATM   47  H4  UNL     1      -9.375  -2.239   0.756  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.390  -2.366   0.570  1.00  0.00           H  
HETATM   49  H6  UNL     1      -9.469  -0.258   0.156  1.00  0.00           H  
HETATM   50  H7  UNL     1      -8.942   1.038   1.260  1.00  0.00           H  
HETATM   51  H8  UNL     1      -9.488  -0.567   1.904  1.00  0.00           H  
HETATM   52  H9  UNL     1      -6.678   1.294   1.243  1.00  0.00           H  
HETATM   53  H10 UNL     1      -4.972  -1.316   0.744  1.00  0.00           H  
HETATM   54  H11 UNL     1      -4.224   1.559   1.129  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.720  -1.541  -0.236  1.00  0.00           H  
HETATM   56  H13 UNL     1      -1.759  -1.734   1.516  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.264  -2.009   0.487  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.864   1.907   1.025  1.00  0.00           H  
HETATM   59  H16 UNL     1      -0.136  -0.746   0.723  1.00  0.00           H  
HETATM   60  H17 UNL     1       0.636   2.138   0.876  1.00  0.00           H  
HETATM   61  H18 UNL     1       2.168  -0.628   0.672  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.633   2.959   1.662  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.007   2.903  -0.129  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.317   2.962   0.385  1.00  0.00           H  
HETATM   65  H22 UNL     1       4.477  -0.727   0.842  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.659   1.987   0.552  1.00  0.00           H  
HETATM   67  H24 UNL     1       6.827  -0.942   0.902  1.00  0.00           H  
HETATM   68  H25 UNL     1       9.004  -1.157   1.008  1.00  0.00           H  
HETATM   69  H26 UNL     1       9.923   0.213   1.671  1.00  0.00           H  
HETATM   70  H27 UNL     1       9.898  -0.165  -0.152  1.00  0.00           H  
HETATM   71  H28 UNL     1       7.348   2.723   0.107  1.00  0.00           H  
HETATM   72  H29 UNL     1      10.260   2.153   0.510  1.00  0.00           H  
HETATM   73  H30 UNL     1      10.251   6.324  -1.267  1.00  0.00           H  
HETATM   74  H31 UNL     1       9.617   6.768   0.320  1.00  0.00           H  
HETATM   75  H32 UNL     1       8.654   7.272  -1.095  1.00  0.00           H  
HETATM   76  H33 UNL     1       7.252   4.755   1.205  1.00  0.00           H  
HETATM   77  H34 UNL     1       7.467   6.515   0.752  1.00  0.00           H  
HETATM   78  H35 UNL     1       5.963   5.045  -2.642  1.00  0.00           H  
HETATM   79  H36 UNL     1       6.262   3.534  -1.749  1.00  0.00           H  
HETATM   80  H37 UNL     1       9.140   6.402  -2.935  1.00  0.00           H  
HETATM   81  H38 UNL     1       7.791   5.732  -3.879  1.00  0.00           H  
HETATM   82  H39 UNL     1       7.365   6.843  -2.567  1.00  0.00           H  
HETATM   83  H40 UNL     1       8.523   3.858  -3.731  1.00  0.00           H  
HETATM   84  H41 UNL     1       8.332   2.720  -2.410  1.00  0.00           H  
HETATM   85  H42 UNL     1       9.792   3.875  -2.497  1.00  0.00           H  
HETATM   86  H43 UNL     1      -5.602  -3.949  -0.681  1.00  0.00           H  
HETATM   87  H44 UNL     1      -5.600  -4.323   1.170  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.276  -5.574  -0.019  1.00  0.00           H  
HETATM   89  H46 UNL     1      -6.585  -5.074  -2.088  1.00  0.00           H  
HETATM   90  H47 UNL     1      -7.585  -6.527  -1.621  1.00  0.00           H  
HETATM   91  H48 UNL     1      -8.371  -4.953  -1.926  1.00  0.00           H  
HETATM   92  H49 UNL     1      -6.528  -7.027   0.375  1.00  0.00           H  
HETATM   93  H50 UNL     1      -7.166  -6.209   1.808  1.00  0.00           H  
HETATM   94  H51 UNL     1      -9.036  -7.437   1.643  1.00  0.00           H  
HETATM   95  H52 UNL     1      -9.354  -8.392  -0.671  1.00  0.00           H  
HETATM   96  H53 UNL     1      -9.920  -6.489  -1.084  1.00  0.00           H  
HETATM   97  H54 UNL     1     -10.731  -6.586   0.552  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   43
CONECT    3    4   37
CONECT    4    5    5   47
CONECT    5    6   48
CONECT    6    7    8    8
CONECT    7   49   50   51
CONECT    8    9   52
CONECT    9   10   10   53
CONECT   10   11   54
CONECT   11   12   13   13
CONECT   12   55   56   57
CONECT   13   14   58
CONECT   14   15   15   59
CONECT   15   16   60
CONECT   16   17   17   61
CONECT   17   18   19
CONECT   18   62   63   64
CONECT   19   20   20   65
CONECT   20   21   66
CONECT   21   22   22   67
CONECT   22   23   24
CONECT   23   68   69   70
CONECT   24   25   25   71
CONECT   25   26   72
CONECT   26   27   27   28
CONECT   28   29   30   34
CONECT   29   73   74   75
CONECT   30   31   76   77
CONECT   31   32   32   33
CONECT   33   34   78   79
CONECT   34   35   36
CONECT   35   80   81   82
CONECT   36   83   84   85
CONECT   37   38   39   40
CONECT   38   86   87   88
CONECT   39   89   90   91
CONECT   40   41   92   93
CONECT   41   42   43   94
CONECT   42   95
CONECT   43   96   97
END

HMDB0303575
     RDKit          3D
Capsanthone
 97 98  0  0  0  0  0  0  0  0999 V2000
  -10.8520   -4.0134    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999   -4.8403    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4421   -4.1981    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4212   -2.7708    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3500   -2.0266    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365   -0.5576    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9024   -0.0486    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4971    0.2105    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -0.2772    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    0.4927    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    0.0327    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.3878    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.8673    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    0.3425    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    1.0840    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.4609    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.0884    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    2.5520    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.3350    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.9155    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.1452    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    0.7166    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3349   -0.1250    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    2.1172    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663    2.7741    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384    4.1708   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660    4.5654   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    5.1392   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220    6.4807   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    5.4482    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    5.3443   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    5.7859   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    4.6173   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129    4.8501   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    6.0796   -2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909    3.7235   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949   -5.0725   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -4.5914    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598   -5.4456   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -6.4130    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6928   -7.0969    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5498   -8.3232   -0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7776   -6.2723    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8843   -3.2349   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7448   -4.6731    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7727   -3.5205    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3745   -2.2389    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900   -2.3656    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4686   -0.2576    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9422    1.0383    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4877   -0.5667    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    1.2945    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -1.3156    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.5590    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.5407   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.7337    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -2.0087    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    1.9066    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.7456    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.1380    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.6284    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9595    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    2.9034   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.9625    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -0.7274    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589    1.9872    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -0.9420    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039   -1.1574    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9226    0.2126    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982   -0.1647   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    2.7226    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596    2.1527    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    6.3244   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6172    6.7683    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    7.2724   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    4.7553    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    6.5149    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    5.0453   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.5344   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1400    6.4023   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    5.7317   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649    6.8434   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.8578   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316    2.7198   -2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    3.8750   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -3.9490   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -4.3225    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -5.5736   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846   -5.0738   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846   -6.5272   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3708   -4.9532   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275   -7.0273    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661   -6.2088    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0357   -7.4369    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3539   -8.3924   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9199   -6.4892   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7313   -6.5857    0.5521 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
  4  5  2  0
  5  6  1  0
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  9 10  2  0
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 43 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₃

Average Molecular Weight

582.855

Monoisotopic Molecular Weight

582.407295594

IUPAC Name

3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

Traditional Name

3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

CAS Registry Number

Not Available

SMILES

C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

InChI Key

RSVFJNWBMXVMGE-QGLVDCRNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303575)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Process

Not Available

Role

Not Available

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
logP	8.2	ALOGPS
logP	8.71	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.49	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.94 m³·mol⁻¹	ChemAxon
Polarizability	71.43 Å³	ChemAxon
Number of Rings	2	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
AllCCS	[M+H]+	260.27	32859911
AllCCS	[M+H-H2O]+	258.623	32859911
AllCCS	[M+Na]+	262.225	32859911
AllCCS	[M+NH4]+	261.79	32859911
AllCCS	[M-H]-	233.344	32859911
AllCCS	[M+Na-2H]-	237.371	32859911
AllCCS	[M+HCOO]-	241.935	32859911
DeepCCS	[M+H]+	255.171	30932474
DeepCCS	[M-H]-	253.346	30932474
DeepCCS	[M-2H]-	286.588	30932474
DeepCCS	[M+Na]+	260.777	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capsanthone,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4684.0	Semi standard non polar	33892256
Capsanthone,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4501.3	Standard non polar	33892256
Capsanthone,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)CC(O[Si](C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4538.4	Standard polar	33892256
Capsanthone,2TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4718.9	Semi standard non polar	33892256
Capsanthone,2TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4604.3	Standard non polar	33892256
Capsanthone,2TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4542.4	Standard polar	33892256
Capsanthone,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5151.4	Semi standard non polar	33892256
Capsanthone,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4918.9	Standard non polar	33892256
Capsanthone,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4669.6	Standard polar	33892256
Capsanthone,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5189.2	Semi standard non polar	33892256
Capsanthone,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5020.7	Standard non polar	33892256
Capsanthone,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C(=O)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4678.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 10V, Positive-QTOF	splash10-0159-0121290000-07e653f523be8148dbcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 20V, Positive-QTOF	splash10-004i-0459850000-e65959bf6dd995df4e83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 40V, Positive-QTOF	splash10-004i-0839670000-b70bdf1ae2fc639b4689	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 10V, Negative-QTOF	splash10-001i-0000090000-b629dbd3de830b5224c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 20V, Negative-QTOF	splash10-01q9-0200190000-578d17127cd2d4794915	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 40V, Negative-QTOF	splash10-00kr-2400490000-2ad301a73b86b30a158e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 10V, Positive-QTOF	splash10-000i-0002490000-0d62f53dee7bba526931	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 20V, Positive-QTOF	splash10-0002-0014960000-15f11b054a07e9ae09fc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 40V, Positive-QTOF	splash10-03fr-3849700000-5b12fbbe51da1c3c1ada	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 10V, Negative-QTOF	splash10-001i-0001090000-fde0539d27921a4951ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 20V, Negative-QTOF	splash10-0a5m-9003280000-1bc5fcdc05e5a07c2c46	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthone 40V, Negative-QTOF	splash10-000j-0439210000-76a000a756d5772f9d2f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB015891

KNApSAcK ID

Not Available

Chemspider ID

59696804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Capsanthone (HMDB0303575)

MOL for HMDB0303575 (Capsanthone)

3D MOL for HMDB0303575 (Capsanthone)

3D SDF for HMDB0303575 (Capsanthone)

3D-SDF for HMDB0303575 (Capsanthone)

PDB for HMDB0303575 (Capsanthone)

3D PDB for HMDB0303575 (Capsanthone)

SMILES for HMDB0303575 (Capsanthone)

INCHI for HMDB0303575 (Capsanthone)

Structure for HMDB0303575 (Capsanthone)

3D Structure for HMDB0303575 (Capsanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra