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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:44:45 UTC

Update Date

2022-03-07 02:54:58 UTC

HMDB ID

HMDB0036588

Secondary Accession Numbers

HMDB36588

Metabolite Identification

Common Name

Capsanthin 5,6-epoxide

Description

Capsanthin 5,6-epoxide 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. Based on a literature review a significant number of articles have been published on Capsanthin 5,6-epoxide.

Structure

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


  Mrv0541 06291318532D          

 44 46  0  0  1  0            999 V2000
    4.5083    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2080   -0.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9309   -3.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
 10  2  1  0  0  0  0
 21  3  1  0  0  0  0
  4 25  2  0  0  0  0
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 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0036588
     RDKit          3D
Capsanthin 5,6-epoxide
100102  0  0  0  0  0  0  0  0999 V2000
   -8.7460   -1.2256    4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 06291318532D          

 44 46  0  0  1  0            999 V2000
    4.5083    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3644    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1684   -2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4379   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1684   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6981   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2684    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9309   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
 10  2  1  0  0  0  0
 21  3  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
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 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036588

> <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\C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20-

> <INCHI_KEY>
QAILMWKAKHIIHL-HNUXVXITSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.60615860918519

> <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-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
7.958779693

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47581017394176

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.871124835674685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
193.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036588
     RDKit          3D
Capsanthin 5,6-epoxide
100102  0  0  0  0  0  0  0  0999 V2000
   -8.7460   -1.2256    4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -1.1711    3.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834   -1.0162    3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -0.9796    2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.7091    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.6983    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -1.0326    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.2921    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -0.3595    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.0579    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.0545    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1324   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    0.3699    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.3237   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.9330   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.0138   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    1.6030   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.2548   -3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    1.4711   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578    2.0137   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660    1.9335   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154    2.7239   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    1.2224   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0758    0.2640   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3849    2.2761   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764    2.5589    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1481    2.4971    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9421    1.5851    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1047    0.5028   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5206   -0.1395   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996   -0.6471   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562   -1.1421    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -1.2670    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3188   -1.2662    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6852   -0.6998    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4680   -2.0490    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8448   -3.1575    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9396   -2.2330   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9252   -0.8846   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7608   -0.0106   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5499   -0.3368   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6737   -0.6973   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640   -1.7578   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8940    0.5604   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4335   -0.3516    4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2245   -1.1878    5.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3219   -2.1704    4.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.9090    4.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834   -1.1241    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.5435    3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363   -1.5006    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.8841    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.2313   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.2510    3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4578    0.1578    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.2739   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.5163    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    1.2390    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.5661    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.0916    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    1.3045   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.5456   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    1.6068   -3.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    2.6442   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.2051   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926    0.9399   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.6505   -3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816    0.1371   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    0.8204   -3.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803   -0.6381   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172    3.2054   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896    1.9905   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6149    3.5817    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8888    1.8838    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9724    2.0734    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547   -0.5762    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1700   -1.4204    2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2464   -4.0671    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  2 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 29 23  1  0
 36 34  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 24 69  1  0
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 24 71  1  0
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 27 75  1  0
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 30 78  1  0
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 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  O   UNK     0       8.415   2.201   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.080   0.661   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.122  -1.551   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.871  -6.365   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.081   2.971   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   1.431   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   3.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   0.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   2.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   1.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -0.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851   4.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.747   5.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   4.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.391   4.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.646  -5.507   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.181  -5.031   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.161   5.638   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.551  -4.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.181  -3.491   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.646  -3.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.892  -6.412   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.170  -6.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.705  -6.496   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.641  -5.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.391   6.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.701   5.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.871  -3.698   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.471   4.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.331  -3.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.011   4.305   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.561  -2.364   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.781   2.971   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.331  -1.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.021  -2.364   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.011   1.637   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.321   2.971   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.251  -1.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.091   1.637   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.711  -1.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.631   1.637   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.941   0.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.401   0.303   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.711   1.637   0.000  0.00  0.00           C+0
CONECT    1    5    6                                                       
CONECT    2   10                                                            
CONECT    3   21                                                            
CONECT    4   25                                                            
CONECT    5    1    6    7   12                                             
CONECT    6    1    5    8   11                                             
CONECT    7    5    9   13   14                                             
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    2    8    9                                                  
CONECT   11    6                                                            
CONECT   12    5   15                                                       
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15   12   18                                                       
CONECT   16   17   19   22   23                                             
CONECT   17   16   20   24   25                                             
CONECT   18   15   26   27                                                  
CONECT   19   16   21                                                       
CONECT   20   17   21                                                       
CONECT   21    3   19   20                                                  
CONECT   22   16                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    4   17   28                                                  
CONECT   26   18                                                            
CONECT   27   18   29                                                       
CONECT   28   25   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34   35                                                  
CONECT   33   31   36   37                                                  
CONECT   34   32                                                            
CONECT   35   32   38                                                       
CONECT   36   33                                                            
CONECT   37   33   39                                                       
CONECT   38   35   40                                                       
CONECT   39   37   41                                                       
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   43   44                                                  
CONECT   43   41   42                                                       
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0036588
HETATM    1  C1  UNL     1      -8.746  -1.226   4.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.750  -1.171   3.373  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.483  -1.016   3.566  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.523  -0.980   2.493  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.215  -0.709   2.812  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.270  -0.698   1.747  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.325  -1.033   0.403  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.791  -0.292   2.326  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.094  -0.359   1.045  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.266  -0.058   1.246  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.152  -0.055   0.154  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.416   0.132  -0.021  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.587   0.370   1.799  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.726   0.324  -0.198  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.368   0.933  -1.242  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.786   1.014  -1.199  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.588   1.603  -2.095  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.969   2.255  -3.257  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.066   1.471  -1.886  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.958   2.014  -2.660  1.00  0.00           C  
HETATM   21  C21 UNL     1      10.366   1.933  -2.565  1.00  0.00           C  
HETATM   22  O1  UNL     1      11.015   2.724  -3.462  1.00  0.00           O  
HETATM   23  C22 UNL     1      11.319   1.222  -1.782  1.00  0.00           C  
HETATM   24  C23 UNL     1      12.076   0.264  -2.771  1.00  0.00           C  
HETATM   25  C24 UNL     1      12.385   2.276  -1.296  1.00  0.00           C  
HETATM   26  C25 UNL     1      12.076   2.559   0.133  1.00  0.00           C  
HETATM   27  O2  UNL     1      13.148   2.497   1.009  1.00  0.00           O  
HETATM   28  C26 UNL     1      10.942   1.585   0.519  1.00  0.00           C  
HETATM   29  C27 UNL     1      11.105   0.503  -0.535  1.00  0.00           C  
HETATM   30  C28 UNL     1      12.521  -0.140  -0.181  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.200  -0.647  -0.436  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.256  -1.142   1.972  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.541  -1.267   1.774  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.319  -1.266   0.515  1.00  0.00           C  
HETATM   35  O3  UNL     1     -11.685  -0.700   0.758  1.00  0.00           O  
HETATM   36  C33 UNL     1     -11.468  -2.049   0.359  1.00  0.00           C  
HETATM   37  C34 UNL     1     -11.845  -3.157   1.289  1.00  0.00           C  
HETATM   38  C35 UNL     1     -11.940  -2.233  -1.090  1.00  0.00           C  
HETATM   39  C36 UNL     1     -11.925  -0.885  -1.782  1.00  0.00           C  
HETATM   40  O4  UNL     1     -12.761  -0.011  -1.060  1.00  0.00           O  
HETATM   41  C37 UNL     1     -10.550  -0.337  -1.862  1.00  0.00           C  
HETATM   42  C38 UNL     1      -9.674  -0.697  -0.716  1.00  0.00           C  
HETATM   43  C39 UNL     1      -8.664  -1.758  -1.208  1.00  0.00           C  
HETATM   44  C40 UNL     1      -8.894   0.560  -0.335  1.00  0.00           C  
HETATM   45  H1  UNL     1      -9.433  -0.352   4.365  1.00  0.00           H  
HETATM   46  H2  UNL     1      -8.224  -1.188   5.479  1.00  0.00           H  
HETATM   47  H3  UNL     1      -9.322  -2.170   4.368  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.154  -0.909   4.604  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.683  -1.124   1.462  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.057  -0.543   3.859  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.336  -1.501   0.168  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.596  -1.884   0.123  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.132  -0.231  -0.376  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.235  -0.251   3.130  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.334  -0.554   0.070  1.00  0.00           H  
HETATM   56  H12 UNL     1       0.458   0.158   2.284  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.725  -0.274  -0.912  1.00  0.00           H  
HETATM   58  H14 UNL     1       3.648   0.516   1.838  1.00  0.00           H  
HETATM   59  H15 UNL     1       1.985   1.239   1.787  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.206  -0.566   2.059  1.00  0.00           H  
HETATM   61  H17 UNL     1       4.520  -0.092   0.517  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.774   1.304  -2.025  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.336   0.546  -0.377  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.191   1.607  -3.720  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.658   2.644  -4.022  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.450   3.205  -2.842  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.393   0.940  -1.018  1.00  0.00           H  
HETATM   68  H24 UNL     1       8.547   2.651  -3.539  1.00  0.00           H  
HETATM   69  H25 UNL     1      13.082   0.137  -2.411  1.00  0.00           H  
HETATM   70  H26 UNL     1      12.112   0.820  -3.724  1.00  0.00           H  
HETATM   71  H27 UNL     1      11.480  -0.638  -2.817  1.00  0.00           H  
HETATM   72  H28 UNL     1      12.117   3.205  -1.879  1.00  0.00           H  
HETATM   73  H29 UNL     1      13.390   1.991  -1.558  1.00  0.00           H  
HETATM   74  H30 UNL     1      11.615   3.582   0.253  1.00  0.00           H  
HETATM   75  H31 UNL     1      12.889   1.884   1.740  1.00  0.00           H  
HETATM   76  H32 UNL     1      11.154   1.228   1.527  1.00  0.00           H  
HETATM   77  H33 UNL     1       9.972   2.073   0.455  1.00  0.00           H  
HETATM   78  H34 UNL     1      12.355  -0.576   0.835  1.00  0.00           H  
HETATM   79  H35 UNL     1      12.565  -0.999  -0.898  1.00  0.00           H  
HETATM   80  H36 UNL     1      13.244   0.621  -0.274  1.00  0.00           H  
HETATM   81  H37 UNL     1       9.713  -0.919  -1.366  1.00  0.00           H  
HETATM   82  H38 UNL     1       9.430  -0.547   0.380  1.00  0.00           H  
HETATM   83  H39 UNL     1      10.752  -1.584  -0.132  1.00  0.00           H  
HETATM   84  H40 UNL     1      -7.617  -1.030   1.127  1.00  0.00           H  
HETATM   85  H41 UNL     1     -10.170  -1.420   2.681  1.00  0.00           H  
HETATM   86  H42 UNL     1     -11.246  -4.067   0.908  1.00  0.00           H  
HETATM   87  H43 UNL     1     -11.488  -2.947   2.307  1.00  0.00           H  
HETATM   88  H44 UNL     1     -12.926  -3.430   1.266  1.00  0.00           H  
HETATM   89  H45 UNL     1     -11.279  -2.955  -1.534  1.00  0.00           H  
HETATM   90  H46 UNL     1     -12.997  -2.577  -1.006  1.00  0.00           H  
HETATM   91  H47 UNL     1     -12.352  -1.050  -2.788  1.00  0.00           H  
HETATM   92  H48 UNL     1     -12.375   0.903  -1.052  1.00  0.00           H  
HETATM   93  H49 UNL     1     -10.626   0.808  -1.898  1.00  0.00           H  
HETATM   94  H50 UNL     1     -10.105  -0.667  -2.851  1.00  0.00           H  
HETATM   95  H51 UNL     1      -8.566  -2.510  -0.432  1.00  0.00           H  
HETATM   96  H52 UNL     1      -9.026  -2.169  -2.174  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.679  -1.251  -1.311  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.873   0.466  -0.718  1.00  0.00           H  
HETATM   99  H55 UNL     1      -9.340   1.460  -0.845  1.00  0.00           H  
HETATM  100  H56 UNL     1      -8.903   0.716   0.744  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   32
CONECT    3    4   48
CONECT    4    5    5   49
CONECT    5    6   50
CONECT    6    7    8    8
CONECT    7   51   52   53
CONECT    8    9   54
CONECT    9   10   10   55
CONECT   10   11   56
CONECT   11   12   12   57
CONECT   12   13   14
CONECT   13   58   59   60
CONECT   14   15   15   61
CONECT   15   16   62
CONECT   16   17   17   63
CONECT   17   18   19
CONECT   18   64   65   66
CONECT   19   20   20   67
CONECT   20   21   68
CONECT   21   22   22   23
CONECT   23   24   25   29
CONECT   24   69   70   71
CONECT   25   26   72   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   76   77
CONECT   29   30   31
CONECT   30   78   79   80
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   36   42
CONECT   35   36
CONECT   36   37   38
CONECT   37   86   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
END

HMDB0036588
     RDKit          3D
Capsanthin 5,6-epoxide
100102  0  0  0  0  0  0  0  0999 V2000
   -8.7460   -1.2256    4.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499   -1.1711    3.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4834   -1.0162    3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231   -0.9796    2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147   -0.7091    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.6983    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251   -1.0326    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.2921    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -0.3595    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -0.0579    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.0545    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1324   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    0.3699    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.3237   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.9330   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.0138   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881    1.6030   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.2548   -3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    1.4711   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578    2.0137   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660    1.9335   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0154    2.7239   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    1.2224   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0758    0.2640   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3849    2.2761   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764    2.5589    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1481    2.4971    1.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9421    1.5851    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1047    0.5028   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5206   -0.1395   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996   -0.6471   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562   -1.1421    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -1.2670    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3188   -1.2662    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6852   -0.6998    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4680   -2.0490    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8448   -3.1575    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9396   -2.2330   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9252   -0.8846   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6640   -1.7578   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4335   -0.3516    4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7251   -0.2739   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.5163    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    1.2390    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3362    0.5456   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6575    2.6442   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3926    0.9399   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.6505   -3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816    0.1371   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    0.8204   -3.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803   -0.6381   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172    3.2054   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896    1.9905   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6149    3.5817    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8888    1.8838    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1540    1.2283    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9724    2.0734    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547   -0.5762    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5653   -0.9989   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2435    0.6212   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128   -0.9190   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300   -0.5475    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523   -1.5837   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6168   -1.0303    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700   -1.4204    2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2464   -4.0671    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4879   -2.9468    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9257   -3.4299    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2787   -2.9547   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9975   -2.5765   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3516   -1.0499   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3752    0.9025   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6261    0.8078   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1054   -0.6674   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660   -2.5096   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258   -2.1687   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6793   -1.2508   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8725    0.4660   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3395    1.4598   -0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9033    0.7160    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5R,6S,3's,5'r)-5,6-Epoxy-5,6-dihydro-3,3'-dihydroxy-beta,kappa-caroten-6'-one	HMDB
5,6-Epoxy-5,6-dihydro-3,3'-dihydroxy-b,K-caroten-6'-one	HMDB
Capsanthin monoepoxide	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Traditional Name

CAS Registry Number

29486-21-3

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\C12OC1(C)CC(O)CC2(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20-

InChI Key

QAILMWKAKHIIHL-HNUXVXITSA-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
Oxepane
Cyclopentanol
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036588)
Membrane (HMDB: HMDB0036588)

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)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 178 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.6e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	7.9	ALOGPS
logP	7.96	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.65 m³·mol⁻¹	ChemAxon
Polarizability	73.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	290.014	30932474
DeepCCS	[M+Na]+	264.413	30932474
AllCCS	[M+H]+	265.7	32859911
AllCCS	[M+H-H2O]+	264.1	32859911
AllCCS	[M+NH4]+	267.1	32859911
AllCCS	[M+Na]+	267.5	32859911
AllCCS	[M-H]-	240.2	32859911
AllCCS	[M+Na-2H]-	244.9	32859911
AllCCS	[M+HCOO]-	250.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capsanthin 5,6-epoxide	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\C12OC1(C)CC(O)CC2(C)C	6083.3	Standard polar	33892256
Capsanthin 5,6-epoxide	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\C12OC1(C)CC(O)CC2(C)C	4714.3	Standard non polar	33892256
Capsanthin 5,6-epoxide	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\C12OC1(C)CC(O)CC2(C)C	4731.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capsanthin 5,6-epoxide,1TMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)CC1(C)C)/C=C/C12OC1(C)CC(O)CC2(C)C	4776.8	Semi standard non polar	33892256
Capsanthin 5,6-epoxide,1TMS,isomer #2	CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C)/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C	4765.2	Semi standard non polar	33892256
Capsanthin 5,6-epoxide,2TMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C)CC1(C)C)/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C	4705.5	Semi standard non polar	33892256
Capsanthin 5,6-epoxide,1TBDMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C12OC1(C)CC(O)CC2(C)C	5009.9	Semi standard non polar	33892256
Capsanthin 5,6-epoxide,1TBDMS,isomer #2	CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O)CC1(C)C)/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C	5006.1	Semi standard non polar	33892256
Capsanthin 5,6-epoxide,2TBDMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C1(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C	5192.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3100190000-be684bacc166c2905cc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (1 TMS) - 70eV, Positive	splash10-0a4r-9100117000-f6fca7ba34b0276fd845	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsanthin 5,6-epoxide GC-MS ("Capsanthin 5,6-epoxide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 5,6-epoxide 10V, Positive-QTOF	splash10-00lr-0222492000-86b388274a2f9057d04f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 20V, Positive-QTOF	splash10-02u0-1587950000-c12eaee6b4a23562aa1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 40V, Positive-QTOF	splash10-01t9-2795600000-e97b10f6c2211537d198	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 10V, Negative-QTOF	splash10-0002-0100090000-479e624c4912e24bc5e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 20V, Negative-QTOF	splash10-000t-0300390000-63e6aa70eb768f56c8b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 40V, Negative-QTOF	splash10-0kas-1600390000-9111e3239f24d53185dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 10V, Negative-QTOF	splash10-0002-0000090000-b2aed6a2b69eaa79e691	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 20V, Negative-QTOF	splash10-052b-2002190000-50e4849f1706231db525	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 40V, Negative-QTOF	splash10-0002-0049420000-4b638ee53ecb0d882a09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 10V, Positive-QTOF	splash10-0zgi-0002191000-d7b81e22520348f69edc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 20V, Positive-QTOF	splash10-0f89-0123691000-bbf7fd2b0f66f307f5ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsanthin 5,6-epoxide 40V, Positive-QTOF	splash10-0159-2529630000-f5eab9eb90f90f8e7e33	2021-09-22	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

FDB015500

KNApSAcK ID

C00023035

Chemspider ID

35014165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1855801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 5,6-epoxide (HMDB0036588)

MOL for HMDB0036588 (Capsanthin 5,6-epoxide)

3D MOL for HMDB0036588 (Capsanthin 5,6-epoxide)

3D SDF for HMDB0036588 (Capsanthin 5,6-epoxide)

3D-SDF for HMDB0036588 (Capsanthin 5,6-epoxide)

PDB for HMDB0036588 (Capsanthin 5,6-epoxide)

3D PDB for HMDB0036588 (Capsanthin 5,6-epoxide)

SMILES for HMDB0036588 (Capsanthin 5,6-epoxide)

INCHI for HMDB0036588 (Capsanthin 5,6-epoxide)

Structure for HMDB0036588 (Capsanthin 5,6-epoxide)

3D Structure for HMDB0036588 (Capsanthin 5,6-epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra