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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:44:54 UTC

Update Date

2022-03-07 02:54:58 UTC

HMDB ID

HMDB0036590

Secondary Accession Numbers

HMDB36590

Metabolite Identification

Common Name

Capsanthin

Description

Capsanthin is found in green vegetables. Capsanthin is a constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical.Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids)

Structure

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


  Mrv0541 05061309132D          

 43 44  0  0  0  0            999 V2000
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 43 37  2  0  0  0  0
M  END

HMDB0036590
     RDKit          3D
Capsanthin
 99100  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309132D          

 43 44  0  0  0  0            999 V2000
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    3.0552  -11.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639  -15.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2455  -19.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0036590

> <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/C40H56O3/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/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

> <INCHI_KEY>
VYIRVAXUEZSDNC-QGLVDCRNSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89835554085506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-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-nonaen-1-one

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
8.505371160666666

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20725097551032

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089718705187765

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
194.9638

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-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-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036590
     RDKit          3D
Capsanthin
 99100  0  0  0  0  0  0  0  0999 V2000
   12.1469    1.0838   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5870    0.7950    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040    0.3502    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    0.2217   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -0.1245   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -0.1678   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    0.1060   -2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -0.4317   -2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.7279   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -0.8666   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.1717   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.4432    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0256   -1.5001   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.3431   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0667   -2.0814    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3456   -2.3416    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6515   -0.7156    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8627   -0.2738   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0541    0.7787   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468    1.1591   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2491    1.4262   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3780    1.1307    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335    0.1894   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1829    1.4854   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6104   -0.3974   -3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573   -0.4397   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.8279   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9251   -2.0144    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.9443   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.8539    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.9802   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -2.1409    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.4659   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9591   -3.3814    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 45  1  0
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  4 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 23 68  1  0
 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
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  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       6.021 -31.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.642 -24.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.376 -37.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.288 -18.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.449 -35.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.845 -40.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.317 -41.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.914 -19.766   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.277 -17.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.708 -17.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.070 -28.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.594 -27.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.961 -33.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.703 -21.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.039 -29.631   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.624 -25.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.485 -32.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.179 -23.268   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.930 -34.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.733 -20.659   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.912 -36.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.751 -18.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.388 -38.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.275 -17.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.431 -37.594   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.877 -40.204   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.968 -20.604   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.984 -19.139   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.515 -31.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.148 -24.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.406 -36.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258 -19.195   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.925 -37.274   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.907 -39.059   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.508 -20.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.895 -38.419   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.769 -17.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.370 -39.883   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.493 -19.139   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.738 -18.234   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.414 -39.379   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.414 -21.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.293 -15.625   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   23   31                                                       
CONECT   22   24   32                                                       
CONECT   23   21   36                                                       
CONECT   24   22   37                                                       
CONECT   25   33   34                                                       
CONECT   26   34   38                                                       
CONECT   27   35   39                                                       
CONECT   28   35   40                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33    5   25   36                                                  
CONECT   34   25   26   41                                                  
CONECT   35   27   28   42                                                  
CONECT   36   23   33   38                                                  
CONECT   37   24   40   43                                                  
CONECT   38    6    7   26   36                                             
CONECT   39    8    9   27   40                                             
CONECT   40   10   28   37   39                                             
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   37                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0036590
HETATM    1  C1  UNL     1      12.147   1.084  -0.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.587   0.795   1.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.304   0.350   1.166  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.645   0.222  -0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.405  -0.125  -0.455  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.002  -0.168  -1.799  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.053   0.106  -2.900  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.788  -0.432  -2.253  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.729  -0.728  -1.261  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.482  -0.867  -1.699  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.434  -1.172  -0.754  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.744  -1.443   0.659  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.168  -1.194  -1.137  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.026  -1.500  -0.301  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.221  -1.343  -0.781  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.353  -1.690   0.128  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.599  -1.416  -0.295  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.768  -0.787  -1.608  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.722  -1.876   0.546  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.983  -1.622   0.346  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.067  -2.081   1.142  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.342  -1.734   0.980  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.346  -2.342   1.931  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.651  -0.716   0.012  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.863  -0.274  -0.250  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.054   0.779  -1.271  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.947   1.159  -1.815  1.00  0.00           O  
HETATM   28  C27 UNL     1     -10.249   1.426  -1.740  1.00  0.00           C  
HETATM   29  C28 UNL     1      -9.776   2.679  -2.522  1.00  0.00           C  
HETATM   30  C29 UNL     1     -10.978   0.587  -2.792  1.00  0.00           C  
HETATM   31  C30 UNL     1     -12.357   0.334  -2.314  1.00  0.00           C  
HETATM   32  O2  UNL     1     -12.656  -1.054  -2.293  1.00  0.00           O  
HETATM   33  C31 UNL     1     -12.511   0.944  -0.967  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.294   1.811  -0.771  1.00  0.00           C  
HETATM   35  C33 UNL     1     -11.815   3.250  -0.945  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.906   1.696   0.687  1.00  0.00           C  
HETATM   37  C35 UNL     1       9.799   0.105   2.523  1.00  0.00           C  
HETATM   38  C36 UNL     1       9.162   1.372   3.079  1.00  0.00           C  
HETATM   39  C37 UNL     1       8.749  -0.989   2.542  1.00  0.00           C  
HETATM   40  C38 UNL     1      10.868  -0.413   3.479  1.00  0.00           C  
HETATM   41  C39 UNL     1      12.187   0.233   3.436  1.00  0.00           C  
HETATM   42  O3  UNL     1      12.498   0.941   4.631  1.00  0.00           O  
HETATM   43  C40 UNL     1      12.378   1.131   2.272  1.00  0.00           C  
HETATM   44  H1  UNL     1      12.233   0.189  -0.858  1.00  0.00           H  
HETATM   45  H2  UNL     1      13.183   1.485  -0.157  1.00  0.00           H  
HETATM   46  H3  UNL     1      11.548   1.900  -0.741  1.00  0.00           H  
HETATM   47  H4  UNL     1      10.247   0.441  -1.013  1.00  0.00           H  
HETATM   48  H5  UNL     1       7.771  -0.336   0.379  1.00  0.00           H  
HETATM   49  H6  UNL     1       9.142   1.173  -3.081  1.00  0.00           H  
HETATM   50  H7  UNL     1       9.976  -0.445  -2.719  1.00  0.00           H  
HETATM   51  H8  UNL     1       8.610  -0.397  -3.810  1.00  0.00           H  
HETATM   52  H9  UNL     1       6.557  -0.440  -3.303  1.00  0.00           H  
HETATM   53  H10 UNL     1       6.001  -0.828  -0.243  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.313  -0.749  -2.766  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.700  -0.416   1.161  1.00  0.00           H  
HETATM   56  H13 UNL     1       4.705  -1.923   0.865  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.925  -2.014   1.157  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.023  -0.944  -2.213  1.00  0.00           H  
HETATM   59  H16 UNL     1       1.089  -1.854   0.709  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.327  -0.980  -1.766  1.00  0.00           H  
HETATM   61  H18 UNL     1      -1.223  -2.141   1.081  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.961  -1.466  -2.451  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.722  -0.158  -1.567  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.988  -0.024  -1.859  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.473  -2.486   1.407  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.184  -0.968  -0.525  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.851  -2.815   1.965  1.00  0.00           H  
HETATM   68  H25 UNL     1      -9.305  -2.428   1.400  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.959  -3.381   2.173  1.00  0.00           H  
HETATM   70  H27 UNL     1      -8.344  -1.672   2.813  1.00  0.00           H  
HETATM   71  H28 UNL     1      -6.823  -0.212  -0.547  1.00  0.00           H  
HETATM   72  H29 UNL     1      -9.688  -0.695   0.303  1.00  0.00           H  
HETATM   73  H30 UNL     1     -10.163   3.603  -2.087  1.00  0.00           H  
HETATM   74  H31 UNL     1     -10.186   2.610  -3.541  1.00  0.00           H  
HETATM   75  H32 UNL     1      -8.667   2.706  -2.559  1.00  0.00           H  
HETATM   76  H33 UNL     1     -10.478  -0.372  -3.000  1.00  0.00           H  
HETATM   77  H34 UNL     1     -11.030   1.128  -3.748  1.00  0.00           H  
HETATM   78  H35 UNL     1     -13.099   0.811  -3.041  1.00  0.00           H  
HETATM   79  H36 UNL     1     -12.381  -1.445  -3.182  1.00  0.00           H  
HETATM   80  H37 UNL     1     -13.453   1.595  -1.042  1.00  0.00           H  
HETATM   81  H38 UNL     1     -12.679   0.213  -0.149  1.00  0.00           H  
HETATM   82  H39 UNL     1     -12.798   3.233  -0.369  1.00  0.00           H  
HETATM   83  H40 UNL     1     -12.095   3.466  -1.968  1.00  0.00           H  
HETATM   84  H41 UNL     1     -11.174   3.996  -0.474  1.00  0.00           H  
HETATM   85  H42 UNL     1     -11.337   2.549   1.290  1.00  0.00           H  
HETATM   86  H43 UNL     1      -9.828   1.638   0.795  1.00  0.00           H  
HETATM   87  H44 UNL     1     -11.375   0.783   1.086  1.00  0.00           H  
HETATM   88  H45 UNL     1       9.376   2.226   2.410  1.00  0.00           H  
HETATM   89  H46 UNL     1       9.526   1.530   4.113  1.00  0.00           H  
HETATM   90  H47 UNL     1       8.076   1.226   3.115  1.00  0.00           H  
HETATM   91  H48 UNL     1       8.861  -1.572   3.537  1.00  0.00           H  
HETATM   92  H49 UNL     1       7.707  -0.591   2.539  1.00  0.00           H  
HETATM   93  H50 UNL     1       8.857  -1.767   1.794  1.00  0.00           H  
HETATM   94  H51 UNL     1      10.435  -0.247   4.509  1.00  0.00           H  
HETATM   95  H52 UNL     1      10.925  -1.513   3.337  1.00  0.00           H  
HETATM   96  H53 UNL     1      12.979  -0.560   3.414  1.00  0.00           H  
HETATM   97  H54 UNL     1      12.529   0.307   5.416  1.00  0.00           H  
HETATM   98  H55 UNL     1      12.132   2.197   2.636  1.00  0.00           H  
HETATM   99  H56 UNL     1      13.462   1.248   1.981  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   33   78
CONECT   32   79
CONECT   33   34   80   81
CONECT   34   35   36
CONECT   35   82   83   84
CONECT   36   85   86   87
CONECT   37   38   39   40
CONECT   38   88   89   90
CONECT   39   91   92   93
CONECT   40   41   94   95
CONECT   41   42   43   96
CONECT   42   97
CONECT   43   98   99
END

HMDB0036590
     RDKit          3D
Capsanthin
 99100  0  0  0  0  0  0  0  0999 V2000
   12.1469    1.0838   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5870    0.7950    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040    0.3502    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    0.2217   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -0.1245   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018   -0.1678   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    0.1060   -2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -0.4317   -2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -0.7279   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -0.8666   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.1717   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.4432    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.1939   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -1.5001   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.3431   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.6900    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.4162   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.7867   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -1.8761    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -1.6224    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -2.0814    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -1.7341    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3456   -2.3416    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6515   -0.7156    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8627   -0.2738   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0541    0.7787   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468    1.1591   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2491    1.4262   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7759    2.6794   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9778    0.5871   -2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3568    0.3336   -2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6563   -1.0545   -2.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5113    0.9440   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2942    1.8110   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8154    3.2496   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9059    1.6961    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    0.1055    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    1.3718    3.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490   -0.9888    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8684   -0.4126    3.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869    0.2329    3.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984    0.9411    4.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3780    1.1307    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335    0.1894   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1829    1.4854   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    1.9000   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475    0.4414   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -0.3361    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416    1.1728   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761   -0.4450   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6104   -0.3974   -3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573   -0.4397   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0006   -0.8279   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.7487   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -0.4159    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -1.9232    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -2.0144    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.9443   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.8539    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.9802   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -2.1409    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610   -1.4659   -2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -0.1582   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.0236   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -2.4859    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -0.9681   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510   -2.8145    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3053   -2.4278    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9591   -3.3814    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -1.6724    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228   -0.2125   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6883   -0.6949    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1627    3.6027   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1855    2.6098   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670    2.7060   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4779   -0.3715   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298    1.1280   -3.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0987    0.8112   -3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3808   -1.4447   -3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4526    1.5948   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6792    0.2127   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7975    3.2332   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947    3.4661   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1735    3.9955   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3367    2.5488    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8278    1.6376    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3746    0.7834    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760    2.2265    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265    1.5302    4.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    1.2258    3.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609   -1.5721    3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -0.5911    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -1.7675    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4348   -0.2471    4.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252   -1.5133    3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -0.5599    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    0.3073    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    2.1974    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615    1.2485    1.9806 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
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
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 43 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R,3's,5'r)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one	HMDB
3,3'-Dihydroxy-b,K-caroten-6'-one	HMDB
3,3'-Dihydroxy-beta,kappa-caroten-6'one	HMDB
3,3'Dihydroxy-beta,kappa-caroten-6'one	HMDB
Capsanthin/capsorubin	HMDB
Paprika extract	HMDB

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Weight

584.8708

Monoisotopic Molecular Weight

584.422945658

IUPAC Name

(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-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-nonaen-1-one

Traditional Name

(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-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-nonaen-1-one

CAS Registry Number

465-42-9

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/C40H56O3/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/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-

InChI Key

VYIRVAXUEZSDNC-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
Cyclopentanol
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036590)

Source

Endogenous

Endogenous (HMDB: HMDB0036590)

Plant

Plant (HMDB: HMDB0036590)

Animal

Animal (HMDB: HMDB0036590)

Exogenous

Food

Food (HMDB: HMDB0036590)

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)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036590)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036590)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036590)

Lipid metabolism pathway (HMDB: HMDB0036590)

Cellular process

Cell signaling (HMDB: HMDB0036590)

Biochemical process

Lipid transport (HMDB: HMDB0036590)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 - 176 °C	Not Available
Boiling Point	726.00 to 727.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.1e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.467 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00068 g/L	ALOGPS
logP	8.2	ALOGPS
logP	8.51	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	194.96 m³·mol⁻¹	ChemAxon
Polarizability	73.9 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
DeepCCS	[M+H]+	255.774	30932474
DeepCCS	[M-H]-	253.949	30932474
DeepCCS	[M-2H]-	287.191	30932474
DeepCCS	[M+Na]+	261.38	30932474
AllCCS	[M+H]+	262.4	32859911
AllCCS	[M+H-H2O]+	260.7	32859911
AllCCS	[M+NH4]+	263.8	32859911
AllCCS	[M+Na]+	264.3	32859911
AllCCS	[M-H]-	236.1	32859911
AllCCS	[M+Na-2H]-	240.3	32859911
AllCCS	[M+HCOO]-	245.1	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.	5.17 minutes	32390414
Predicted by Siyang on May 30, 2022	35.1471 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5157.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	865.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	364.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	433.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1517.2 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	962.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3061.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1099.2 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	2189.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1168.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	707.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	196.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	802.6 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	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capsanthin	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	6269.7	Standard polar	33892256
Capsanthin	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	4740.1	Standard non polar	33892256
Capsanthin	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	4572.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capsanthin,1TMS,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)C1	4811.8	Semi standard non polar	33892256
Capsanthin,1TMS,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)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4788.7	Semi standard non polar	33892256
Capsanthin,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	4742.8	Semi standard non polar	33892256
Capsanthin,1TBDMS,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)C1	5039.0	Semi standard non polar	33892256
Capsanthin,1TBDMS,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)CC(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	5021.9	Semi standard non polar	33892256
Capsanthin,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	5208.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-1000390000-9168df6e83b6f3559682	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2100219000-d6685bf191ff1d9cf61d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS ("Capsanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 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 - Capsanthin 10V, Positive-QTOF	splash10-014j-0110290000-8efbbb300dc99ca54e94	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 20V, Positive-QTOF	splash10-01ot-0635960000-c46df5f79c0b8400f6ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 40V, Positive-QTOF	splash10-07dk-0946620000-b7f05289e89d51313099	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 10V, Negative-QTOF	splash10-001i-0100090000-cccefbb02a471fcf8ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 20V, Negative-QTOF	splash10-00lr-0200390000-14a64216d2c88e3204ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 40V, Negative-QTOF	splash10-0uy0-0600590000-34c915ac447d608bc04a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 10V, Negative-QTOF	splash10-001i-0012090000-38f2d4ce91fe1eceb204	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 20V, Negative-QTOF	splash10-001i-3003290000-32dc16dd3f2a023f4f61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 40V, Negative-QTOF	splash10-004s-0349310000-3f91fe727242c79d0ec5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 10V, Positive-QTOF	splash10-002u-0002490000-143e5096de33d87d6b7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 20V, Positive-QTOF	splash10-014s-0013940000-6a388220c76ac3f2e22e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 40V, Positive-QTOF	splash10-05mo-0434900000-7855f730399ae0a5dd54	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Paprika oleoresin

METLIN ID

Not Available

PubChem Compound

9873131

PDB ID

Not Available

ChEBI ID

3375

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1401091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Zhang X, Zhao WE, Hu L, Zhao L, Huang J: Carotenoids inhibit proliferation and regulate expression of peroxisome proliferators-activated receptor gamma (PPARgamma) in K562 cancer cells. Arch Biochem Biophys. 2011 Aug 1;512(1):96-106. doi: 10.1016/j.abb.2011.05.004. Epub 2011 May 18. [PubMed:21620794 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Capsanthin (HMDB0036590)

MOL for HMDB0036590 (Capsanthin)

3D MOL for HMDB0036590 (Capsanthin)

3D SDF for HMDB0036590 (Capsanthin)

3D-SDF for HMDB0036590 (Capsanthin)

PDB for HMDB0036590 (Capsanthin)

3D PDB for HMDB0036590 (Capsanthin)

SMILES for HMDB0036590 (Capsanthin)

INCHI for HMDB0036590 (Capsanthin)

Structure for HMDB0036590 (Capsanthin)

3D Structure for HMDB0036590 (Capsanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra