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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:58:16 UTC

Update Date

2021-09-23 17:58:16 UTC

HMDB ID

HMDB0302462

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-cis-Capsanthin

Description

9-cis-capsanthin 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. 9-cis-capsanthin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 9-cis-capsanthin can be found in a number of food items such as yellow bell pepper, green bell pepper, red bell pepper, and pepper (c. annuum), which makes 9-cis-capsanthin a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212522D          

 43 44  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6412   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0701   -3.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0701   -4.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846   -5.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846   -5.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990   -6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991   -7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2135   -7.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3325  -10.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 24  1  2  0  0  0  0
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 36 40  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
M  END

HMDB0302462
     RDKit          3D
9-cis-Capsanthin
 99100  0  0  0  0  0  0  0  0999 V2000
  -13.1097   -1.3518   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212522D          

 43 44  0  0  0  0            999 V2000
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   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2135   -8.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4990   -8.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6424   -8.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2555   -8.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9200   -9.6316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2135   -9.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7286   -7.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3325  -10.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 22 26  1  1  0  0  0
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 20 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
 13 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 36 33  1  6  0  0  0
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 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302462

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C[C@@H](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+/t34-,35+,40+/m1/s1

> <INCHI_KEY>
VYIRVAXUEZSDNC-CYGCORCPSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.116346774745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-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>
194.96380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-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

$$$$

HMDB0302462
     RDKit          3D
9-cis-Capsanthin
 99100  0  0  0  0  0  0  0  0999 V2000
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  -12.4396   -0.5205    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0852   -0.4507    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3510   -1.1938   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0518   -1.2506   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362   -2.0375   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3299   -2.8438   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526   -2.0837   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115   -1.3558   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -1.4250   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -0.7406   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3745   -1.0846   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3509    2.5217   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5563    0.8629   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
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 20 21  1  0
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 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 28 26  1  1
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43  2  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  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  1
 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  6
 42 97  1  0
 43 98  1  0
 43 99  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     -13.198   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.864   2.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.530   2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.197   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.863   2.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.863   0.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.197  -0.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.197  -1.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.530  -2.452   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.530  -3.992   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.864  -4.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.864  -6.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.198  -7.072   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.198  -8.612   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.531  -9.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.531 -10.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.865 -11.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.865 -13.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.199 -14.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.531   2.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.865   2.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.865   0.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.531  -0.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.198   0.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.864  -0.142   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -17.199  -0.142   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.620   4.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.761   4.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.197   4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.863  -2.452   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.531  -6.302   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.199 -10.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.199 -15.542   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -15.865 -16.312   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -18.852 -17.818   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.532 -16.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.866 -15.542   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -21.010 -16.572   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.384 -17.979   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.199 -17.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.027 -14.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.574 -14.703   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -21.154 -19.313   0.000  0.00  0.00           O+0
CONECT    1    2   24   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   33                                                       
CONECT   20    1   21   27   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   25                                                  
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   19   36   34                                                  
CONECT   34   33                                                            
CONECT   35   36   39                                                       
CONECT   36   33   35   37   40                                             
CONECT   37   36   38   41   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   35   43                                                  
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   39                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0302462
HETATM    1  C1  UNL     1     -13.110  -1.352  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.440  -0.520   0.513  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.085  -0.451   0.528  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.351  -1.194  -0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.052  -1.251  -0.644  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.436  -2.037  -1.690  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.330  -2.844  -2.626  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.153  -2.084  -1.872  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.211  -1.356  -1.055  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.910  -1.425  -1.273  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.875  -0.741  -0.527  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.121   0.148   0.605  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.609  -0.934  -0.906  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.468  -0.308  -0.253  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.267  -0.581  -0.727  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.937  -0.017  -0.162  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.145  -0.323  -0.677  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.155  -1.257  -1.831  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.313   0.285  -0.082  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.549   0.055  -0.513  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.747   0.647   0.057  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.956   0.415  -0.378  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.204  -0.483  -1.502  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.145   1.039   0.255  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.349   0.809  -0.186  1.00  0.00           C  
HETATM   26  C26 UNL     1      10.514   1.411   0.427  1.00  0.00           C  
HETATM   27  O1  UNL     1      10.390   2.164   1.398  1.00  0.00           O  
HETATM   28  C27 UNL     1      11.842   1.103  -0.137  1.00  0.00           C  
HETATM   29  C28 UNL     1      11.978   1.599  -1.551  1.00  0.00           C  
HETATM   30  C29 UNL     1      12.054  -0.427  -0.097  1.00  0.00           C  
HETATM   31  C30 UNL     1      12.280  -0.695   1.354  1.00  0.00           C  
HETATM   32  O2  UNL     1      13.203  -1.750   1.495  1.00  0.00           O  
HETATM   33  C31 UNL     1      12.749   0.584   1.970  1.00  0.00           C  
HETATM   34  C32 UNL     1      12.920   1.553   0.793  1.00  0.00           C  
HETATM   35  C33 UNL     1      14.315   1.373   0.206  1.00  0.00           C  
HETATM   36  C34 UNL     1      12.734   2.980   1.211  1.00  0.00           C  
HETATM   37  C35 UNL     1     -10.364   0.342   1.539  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.543   1.426   0.887  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.445  -0.608   2.319  1.00  0.00           C  
HETATM   40  C38 UNL     1     -11.287   1.006   2.555  1.00  0.00           C  
HETATM   41  C39 UNL     1     -12.536   1.468   1.839  1.00  0.00           C  
HETATM   42  O3  UNL     1     -13.298   2.324   2.615  1.00  0.00           O  
HETATM   43  C40 UNL     1     -13.292   0.200   1.479  1.00  0.00           C  
HETATM   44  H1  UNL     1     -12.769  -1.036  -1.558  1.00  0.00           H  
HETATM   45  H2  UNL     1     -12.998  -2.433  -0.381  1.00  0.00           H  
HETATM   46  H3  UNL     1     -14.204  -1.149  -0.516  1.00  0.00           H  
HETATM   47  H4  UNL     1     -10.923  -1.803  -1.210  1.00  0.00           H  
HETATM   48  H5  UNL     1      -8.447  -0.692   0.030  1.00  0.00           H  
HETATM   49  H6  UNL     1     -10.028  -2.172  -3.147  1.00  0.00           H  
HETATM   50  H7  UNL     1      -8.695  -3.404  -3.340  1.00  0.00           H  
HETATM   51  H8  UNL     1      -9.938  -3.537  -2.018  1.00  0.00           H  
HETATM   52  H9  UNL     1      -6.729  -2.709  -2.703  1.00  0.00           H  
HETATM   53  H10 UNL     1      -6.542  -0.739  -0.253  1.00  0.00           H  
HETATM   54  H11 UNL     1      -4.629  -2.078  -2.111  1.00  0.00           H  
HETATM   55  H12 UNL     1      -5.199   0.421   0.704  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.762  -0.302   1.575  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.597   1.127   0.506  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.415  -1.605  -1.761  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.595   0.349   0.580  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.150  -1.258  -1.589  1.00  0.00           H  
HETATM   61  H18 UNL     1       0.850   0.665   0.684  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.132  -1.546  -2.202  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.605  -2.194  -1.516  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.626  -0.729  -2.649  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.194   0.959   0.746  1.00  0.00           H  
HETATM   66  H23 UNL     1       4.611  -0.625  -1.340  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.629   1.321   0.890  1.00  0.00           H  
HETATM   68  H25 UNL     1       7.970  -1.237  -1.132  1.00  0.00           H  
HETATM   69  H26 UNL     1       7.720   0.022  -2.369  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.374  -1.085  -1.842  1.00  0.00           H  
HETATM   71  H28 UNL     1       7.972   1.692   1.094  1.00  0.00           H  
HETATM   72  H29 UNL     1       9.434   0.132  -1.053  1.00  0.00           H  
HETATM   73  H30 UNL     1      11.351   2.522  -1.642  1.00  0.00           H  
HETATM   74  H31 UNL     1      11.556   0.863  -2.270  1.00  0.00           H  
HETATM   75  H32 UNL     1      13.007   1.913  -1.807  1.00  0.00           H  
HETATM   76  H33 UNL     1      12.904  -0.642  -0.749  1.00  0.00           H  
HETATM   77  H34 UNL     1      11.110  -0.915  -0.465  1.00  0.00           H  
HETATM   78  H35 UNL     1      11.337  -1.051   1.849  1.00  0.00           H  
HETATM   79  H36 UNL     1      14.139  -1.437   1.435  1.00  0.00           H  
HETATM   80  H37 UNL     1      11.958   0.983   2.619  1.00  0.00           H  
HETATM   81  H38 UNL     1      13.729   0.499   2.491  1.00  0.00           H  
HETATM   82  H39 UNL     1      14.723   2.376  -0.027  1.00  0.00           H  
HETATM   83  H40 UNL     1      14.301   0.814  -0.742  1.00  0.00           H  
HETATM   84  H41 UNL     1      14.954   0.849   0.971  1.00  0.00           H  
HETATM   85  H42 UNL     1      13.737   3.496   1.185  1.00  0.00           H  
HETATM   86  H43 UNL     1      12.342   3.036   2.251  1.00  0.00           H  
HETATM   87  H44 UNL     1      12.050   3.508   0.523  1.00  0.00           H  
HETATM   88  H45 UNL     1      -9.499   1.367  -0.210  1.00  0.00           H  
HETATM   89  H46 UNL     1      -9.936   2.448   1.151  1.00  0.00           H  
HETATM   90  H47 UNL     1      -8.495   1.322   1.276  1.00  0.00           H  
HETATM   91  H48 UNL     1      -9.538  -1.633   1.914  1.00  0.00           H  
HETATM   92  H49 UNL     1      -8.410  -0.288   2.341  1.00  0.00           H  
HETATM   93  H50 UNL     1      -9.778  -0.658   3.402  1.00  0.00           H  
HETATM   94  H51 UNL     1     -11.529   0.305   3.392  1.00  0.00           H  
HETATM   95  H52 UNL     1     -10.764   1.905   2.930  1.00  0.00           H  
HETATM   96  H53 UNL     1     -12.214   1.935   0.881  1.00  0.00           H  
HETATM   97  H54 UNL     1     -14.113   1.821   2.879  1.00  0.00           H  
HETATM   98  H55 UNL     1     -13.419  -0.376   2.437  1.00  0.00           H  
HETATM   99  H56 UNL     1     -14.297   0.389   1.108  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

HMDB0302462
     RDKit          3D
9-cis-Capsanthin
 99100  0  0  0  0  0  0  0  0999 V2000
  -13.1097   -1.3518   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4396   -0.5205    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0852   -0.4507    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3510   -1.1938   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0518   -1.2506   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362   -2.0375   -1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3299   -2.8438   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1526   -2.0837   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115   -1.3558   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -1.4250   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -0.7406   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.1481    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -0.9342   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.3085   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Weight

584.8708

Monoisotopic Molecular Weight

584.422945658

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-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

CAS Registry Number

Not Available

SMILES

O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C[C@@H](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+/t34-,35+,40+/m1/s1

InChI Key

VYIRVAXUEZSDNC-CYGCORCPSA-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

Not Available

Not Available

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	8.51	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	73.12 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]+	262.357	32859911
AllCCS	[M+H-H2O]+	260.741	32859911
AllCCS	[M+Na]+	264.274	32859911
AllCCS	[M+NH4]+	263.847	32859911
AllCCS	[M-H]-	236.072	32859911
AllCCS	[M+Na-2H]-	240.301	32859911
AllCCS	[M+HCOO]-	245.083	32859911
DeepCCS	[M+H]+	257.298	30932474
DeepCCS	[M-H]-	255.403	30932474
DeepCCS	[M-2H]-	289.06	30932474
DeepCCS	[M+Na]+	263.079	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 10V, Positive-QTOF	splash10-014j-0110290000-8efbbb300dc99ca54e94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 20V, Positive-QTOF	splash10-01ot-0635960000-c46df5f79c0b8400f6ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 40V, Positive-QTOF	splash10-07dk-0946620000-b7f05289e89d51313099	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 10V, Negative-QTOF	splash10-001i-0100090000-cccefbb02a471fcf8ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 20V, Negative-QTOF	splash10-00lr-0200390000-14a64216d2c88e3204ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 40V, Negative-QTOF	splash10-0uy0-0600590000-34c915ac447d608bc04a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 10V, Positive-QTOF	splash10-002r-0001490000-f6b48eb710e4ccd732df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 20V, Positive-QTOF	splash10-00mk-1023960000-b2e7ef34d504390e8303	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 40V, Positive-QTOF	splash10-0f92-0424900000-95cf5e21b49895b566df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 10V, Negative-QTOF	splash10-001i-0021090000-6e12a589e7b19bfe6bdb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 20V, Negative-QTOF	splash10-0019-0234190000-74d221b4d7a1be381cff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-Capsanthin 40V, Negative-QTOF	splash10-002r-2869330000-6789e46969826eb4190d	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

FDB004641

KNApSAcK ID

Not Available

Chemspider ID

10403355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23258404

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 9-cis-Capsanthin (HMDB0302462)

MOL for HMDB0302462 (9-cis-Capsanthin)

3D MOL for HMDB0302462 (9-cis-Capsanthin)

3D SDF for HMDB0302462 (9-cis-Capsanthin)

3D-SDF for HMDB0302462 (9-cis-Capsanthin)

PDB for HMDB0302462 (9-cis-Capsanthin)

3D PDB for HMDB0302462 (9-cis-Capsanthin)

SMILES for HMDB0302462 (9-cis-Capsanthin)

INCHI for HMDB0302462 (9-cis-Capsanthin)

Structure for HMDB0302462 (9-cis-Capsanthin)

3D Structure for HMDB0302462 (9-cis-Capsanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra