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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:06:36 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036923

Secondary Accession Numbers

HMDB36923

Metabolite Identification

Common Name

Cryptocapsin

Description

Cryptocapsin 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 small amount of articles have been published on Cryptocapsin.

Structure

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


  Mrv0541 05061309242D          

 42 43  0  0  0  0            999 V2000
   12.5419  -11.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5887  -14.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3067  -13.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2358  -16.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476  -15.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -3.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771   -8.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4379  -12.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3713   -6.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236  -15.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800  -10.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829  -11.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6262   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858  -13.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9233   -5.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3687  -14.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477  -13.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -14.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716  -15.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350  -11.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742   -7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408  -13.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6684   -4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617  -14.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6600   -5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0097  -14.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646  -15.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5800   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449   -6.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446   -2.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
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 22 15  1  0  0  0  0
 25 23  2  0  0  0  0
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 27 15  1  0  0  0  0
 30  1  1  0  0  0  0
 30 16  2  0  0  0  0
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 31 19  1  0  0  0  0
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 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 21  2  0  0  0  0
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 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 25  1  0  0  0  0
 36 34  2  0  0  0  0
 37 26  1  0  0  0  0
 38  6  1  0  0  0  0
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 38 27  1  0  0  0  0
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 39 28  1  0  0  0  0
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 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 35  1  0  0  0  0
 42 37  2  0  0  0  0
M  END

HMDB0036923
     RDKit          3D
Cryptocapsin
 98 99  0  0  0  0  0  0  0  0999 V2000
   11.4391    1.4730   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537    0.5543   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789    2.0356   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309242D          

 42 43  0  0  0  0            999 V2000
   12.5419  -11.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -7.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5887  -14.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204   -4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2358  -16.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4476  -15.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675   -3.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771   -8.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4379  -12.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3713   -6.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236  -15.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800  -10.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291   -8.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829  -11.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6262   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858  -13.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9233   -5.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3687  -14.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477  -13.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2027  -14.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716  -15.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350   -5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350  -11.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742   -7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408  -13.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6684   -4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617  -14.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6600   -5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0097  -14.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646  -15.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5800   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449   -6.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446   -2.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
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 21 14  1  0  0  0  0
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 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 30  1  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  2  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  3  1  0  0  0  0
 32 20  2  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 21  2  0  0  0  0
 33 24  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 25  1  0  0  0  0
 36 34  2  0  0  0  0
 37 26  1  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 27  1  0  0  0  0
 38 36  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 28  1  0  0  0  0
 40 10  1  0  0  0  0
 40 29  1  0  0  0  0
 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 35  1  0  0  0  0
 42 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036923

> <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)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21-

> <INCHI_KEY>
ITZNDVRDABSNRE-JLPYQHGFSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.77620480721643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <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)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
8.94

> <JCHEM_LOGP>
9.892089687666665

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.20725097551032

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
193.2943

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036923
     RDKit          3D
Cryptocapsin
 98 99  0  0  0  0  0  0  0  0999 V2000
   11.4391    1.4730   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537    0.5543   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166    0.6324   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    1.5810   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    1.7339   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    2.7035   -3.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    3.6179   -3.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.7813   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    1.9396   -2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0356   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.1074   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.1007   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.1938   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.3142   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.2410   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.6842    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.9457    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0186   -1.9319    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.1287    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -3.0727    3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520   -3.1562    3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -4.1341    4.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -2.3152    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723   -2.2131    2.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1313   -1.3423    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3743   -1.2989    2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6531   -0.5005    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0462   -1.4295   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286    0.5756    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415    1.7788    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6029   -0.7385   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8038   -0.9372   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7563    1.9363   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.4436   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7477   -1.4123    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    0.4833   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.7282   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    0.6043    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8087    0.0511    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  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      23.412 -20.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.032 -13.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.766 -26.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.678  -7.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.839 -25.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.707 -30.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.236 -29.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.476  -9.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.113  -7.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.098  -6.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.460 -17.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.984 -16.514   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.351 -23.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.093 -11.296   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.297 -28.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.429 -19.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.014 -15.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.875 -21.732   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.569 -12.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.320 -24.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.123 -10.152   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.822 -27.087   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.302 -26.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.141  -8.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.778 -27.591   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.665  -6.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.267 -29.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.359 -10.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.374  -8.632   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.905 -20.588   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.539 -13.905   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.796 -25.806   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.648  -8.687   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.315 -26.767   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.899 -10.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.285 -27.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.159  -6.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.761 -29.376   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.883  -8.632   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.129  -7.727   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.804 -11.342   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.683  -5.117   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   20                                                       
CONECT   14   19   21                                                       
CONECT   15   22   27                                                       
CONECT   16   11   30                                                       
CONECT   17   12   31                                                       
CONECT   18   13   30                                                       
CONECT   19   14   31                                                       
CONECT   20   13   32                                                       
CONECT   21   14   33                                                       
CONECT   22   15   34                                                       
CONECT   23   25   32                                                       
CONECT   24   26   33                                                       
CONECT   25   23   36                                                       
CONECT   26   24   37                                                       
CONECT   27   15   38                                                       
CONECT   28   35   39                                                       
CONECT   29   35   40                                                       
CONECT   30    1   16   18                                                  
CONECT   31    2   17   19                                                  
CONECT   32    3   20   23                                                  
CONECT   33    4   21   24                                                  
CONECT   34    5   22   36                                                  
CONECT   35   28   29   41                                                  
CONECT   36   25   34   38                                                  
CONECT   37   26   40   42                                                  
CONECT   38    6    7   27   36                                             
CONECT   39    8    9   28   40                                             
CONECT   40   10   29   37   39                                             
CONECT   41   35                                                            
CONECT   42   37                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0036923
HETATM    1  C1  UNL     1      11.439   1.473  -2.226  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.754   0.554  -1.249  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.417   0.632  -1.219  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.720   1.581  -2.112  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.435   1.734  -2.205  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.790   2.704  -3.107  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.541   3.618  -3.998  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.480   2.781  -3.149  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.618   1.940  -2.339  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.279   2.036  -2.356  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.522   1.107  -1.486  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.115   0.101  -0.614  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.187   1.194  -1.489  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.421   0.314  -0.657  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.887   0.241  -0.475  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.461  -0.684   0.383  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.697  -0.946   0.774  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.727  -0.051   0.139  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.019  -1.932   1.757  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.302  -2.129   2.137  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.760  -3.073   3.106  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.052  -3.156   3.400  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.528  -4.134   4.420  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.967  -2.315   2.639  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.272  -2.213   2.797  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.131  -1.342   1.989  1.00  0.00           C  
HETATM   27  O1  UNL     1     -10.374  -1.299   2.257  1.00  0.00           O  
HETATM   28  C27 UNL     1      -8.653  -0.501   0.868  1.00  0.00           C  
HETATM   29  C28 UNL     1      -8.046  -1.430  -0.170  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.729   0.576   1.259  1.00  0.00           C  
HETATM   31  C30 UNL     1      -8.042   1.779   0.382  1.00  0.00           C  
HETATM   32  O2  UNL     1      -8.491   2.782   1.225  1.00  0.00           O  
HETATM   33  C31 UNL     1      -9.134   1.290  -0.567  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.846   0.203   0.199  1.00  0.00           C  
HETATM   35  C33 UNL     1     -10.603  -0.738  -0.695  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.770   0.822   1.192  1.00  0.00           C  
HETATM   37  C35 UNL     1       8.646  -0.169  -0.241  1.00  0.00           C  
HETATM   38  C36 UNL     1       7.897   0.824   0.649  1.00  0.00           C  
HETATM   39  C37 UNL     1       7.734  -1.153  -0.912  1.00  0.00           C  
HETATM   40  C38 UNL     1       9.527  -0.980   0.699  1.00  0.00           C  
HETATM   41  C39 UNL     1      10.663  -1.572  -0.102  1.00  0.00           C  
HETATM   42  C40 UNL     1      11.562  -0.364  -0.420  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.188   2.522  -1.970  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.119   1.197  -3.263  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.534   1.376  -2.107  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.354   2.204  -2.739  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.826   1.102  -1.584  1.00  0.00           H  
HETATM   48  H6  UNL     1       7.749   4.595  -3.525  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.014   3.742  -4.969  1.00  0.00           H  
HETATM   50  H8  UNL     1       8.506   3.149  -4.250  1.00  0.00           H  
HETATM   51  H9  UNL     1       5.029   3.529  -3.838  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.007   1.194  -1.685  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.778   2.735  -2.951  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.804  -0.937  -0.933  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.709   0.194   0.441  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.210   0.097  -0.497  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.756   1.936  -2.137  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.980  -0.444  -0.077  1.00  0.00           H  
HETATM   59  H17 UNL     1      -1.463   0.962  -1.059  1.00  0.00           H  
HETATM   60  H18 UNL     1      -0.748  -1.412   0.907  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.327   0.483  -0.733  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.570  -0.728  -0.225  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.166   0.604   0.881  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.286  -2.557   2.232  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.957  -1.439   1.578  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.038  -3.723   3.602  1.00  0.00           H  
HETATM   67  H25 UNL     1      -7.353  -3.691   4.985  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.680  -4.375   5.127  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.796  -5.058   3.871  1.00  0.00           H  
HETATM   70  H28 UNL     1      -6.597  -1.706   1.829  1.00  0.00           H  
HETATM   71  H29 UNL     1      -8.732  -2.815   3.570  1.00  0.00           H  
HETATM   72  H30 UNL     1      -8.069  -2.481   0.176  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.005  -1.141  -0.359  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.549  -1.357  -1.163  1.00  0.00           H  
HETATM   75  H33 UNL     1      -6.649   0.303   1.101  1.00  0.00           H  
HETATM   76  H34 UNL     1      -7.823   0.838   2.333  1.00  0.00           H  
HETATM   77  H35 UNL     1      -7.135   2.088  -0.121  1.00  0.00           H  
HETATM   78  H36 UNL     1      -8.287   3.649   0.822  1.00  0.00           H  
HETATM   79  H37 UNL     1      -8.612   0.919  -1.453  1.00  0.00           H  
HETATM   80  H38 UNL     1      -9.810   2.098  -0.845  1.00  0.00           H  
HETATM   81  H39 UNL     1     -10.333  -0.450  -1.754  1.00  0.00           H  
HETATM   82  H40 UNL     1     -10.414  -1.798  -0.549  1.00  0.00           H  
HETATM   83  H41 UNL     1     -11.714  -0.589  -0.541  1.00  0.00           H  
HETATM   84  H42 UNL     1     -10.292   1.051   2.158  1.00  0.00           H  
HETATM   85  H43 UNL     1     -11.068   1.832   0.780  1.00  0.00           H  
HETATM   86  H44 UNL     1     -11.709   0.286   1.308  1.00  0.00           H  
HETATM   87  H45 UNL     1       7.956   1.850   0.220  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.352   0.799   1.671  1.00  0.00           H  
HETATM   89  H47 UNL     1       6.863   0.466   0.743  1.00  0.00           H  
HETATM   90  H48 UNL     1       8.079  -2.201  -0.725  1.00  0.00           H  
HETATM   91  H49 UNL     1       7.782  -0.958  -2.011  1.00  0.00           H  
HETATM   92  H50 UNL     1       6.683  -1.022  -0.569  1.00  0.00           H  
HETATM   93  H51 UNL     1       8.901  -1.751   1.212  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.975  -0.302   1.454  1.00  0.00           H  
HETATM   95  H53 UNL     1      10.242  -1.978  -1.036  1.00  0.00           H  
HETATM   96  H54 UNL     1      11.235  -2.331   0.486  1.00  0.00           H  
HETATM   97  H55 UNL     1      12.485  -0.713  -0.941  1.00  0.00           H  
HETATM   98  H56 UNL     1      11.809   0.051   0.578  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   37
CONECT    4    5    5   46
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   27   28
CONECT   28   29   30   34
CONECT   29   72   73   74
CONECT   30   31   75   76
CONECT   31   32   33   77
CONECT   32   78
CONECT   33   34   79   80
CONECT   34   35   36
CONECT   35   81   82   83
CONECT   36   84   85   86
CONECT   37   38   39   40
CONECT   38   87   88   89
CONECT   39   90   91   92
CONECT   40   41   93   94
CONECT   41   42   95   96
CONECT   42   97   98
END

HMDB0036923
     RDKit          3D
Cryptocapsin
 98 99  0  0  0  0  0  0  0  0999 V2000
   11.4391    1.4730   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537    0.5543   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166    0.6324   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    1.5810   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    1.7339   -2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    2.7035   -3.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    3.6179   -3.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.7813   -3.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    1.9396   -2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0356   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.1074   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.1007   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.1938   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.3142   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.2410   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.6842    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -0.9457    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.0509    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.9319    1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -2.1287    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -3.0727    3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520   -3.1562    3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -4.1341    4.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -2.3152    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2723   -2.2131    2.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1313   -1.3423    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3743   -1.2989    2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6531   -0.5005    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0462   -1.4295   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286    0.5756    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415    1.7788    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4911    2.7815    1.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    1.2903   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8457    0.2027    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6029   -0.7385   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7704    0.8219    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465   -0.1694   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970    0.8241    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -1.1535   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -0.9799    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634   -1.5716   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620   -0.3638   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1885    2.5224   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1192    1.1966   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5339    1.3761   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539    2.2041   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.1024   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0140    3.7416   -4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    3.1492   -4.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    3.5285   -3.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.1942   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6487    0.3034    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8228    0.8380    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    2.0883   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2867    3.6493    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    0.9187   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8103    2.0983   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3334   -0.4500   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4136   -1.7981   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7139   -0.5891   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0675    1.8324    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7094    0.2860    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559    1.8496    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    0.7985    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625    0.4664    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795   -2.2011   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   -0.9582   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -1.0220   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9006   -1.7506    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749   -0.3024    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421   -1.9777   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2349   -2.3314    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846   -0.7126   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087    0.0511    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3's,5'r)-3'-Hydroxy-beta,kappa-caroten-6'-one	HMDB
3'-Hydroxy-b,K-caroten-6'-one	HMDB
Kryptocapsin	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-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)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

CAS Registry Number

7044-42-0

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)CCCC1(C)C

InChI Identifier

InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21-

InChI Key

ITZNDVRDABSNRE-JLPYQHGFSA-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

Cytoplasm (HMDB: HMDB0036923)
Cell membrane (HMDB: HMDB0036923)

Cellular substructure

Extracellular (HMDB: HMDB0036923)
Membrane (HMDB: HMDB0036923)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036923)

Source

Endogenous

Endogenous (HMDB: HMDB0036923)

Plant

Plant (HMDB: HMDB0036923)

Animal

Animal (HMDB: HMDB0036923)

Exogenous

Food

Food (HMDB: HMDB0036923)

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)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036923)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036923)

Cellular process

Cell signaling (HMDB: HMDB0036923)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036923)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036923)

Nutrient

Nutrient (HMDB: HMDB0036923)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036923)

Emulsifier (HMDB: HMDB0036923)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 174 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.9e-10 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	0.0005 g/L	ALOGPS
logP	8.94	ALOGPS
logP	9.89	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.29 m³·mol⁻¹	ChemAxon
Polarizability	72.78 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]+	254.726	30932474
DeepCCS	[M-H]-	252.901	30932474
DeepCCS	[M-2H]-	286.143	30932474
DeepCCS	[M+Na]+	260.332	30932474
AllCCS	[M+H]+	258.9	32859911
AllCCS	[M+H-H2O]+	257.2	32859911
AllCCS	[M+NH4]+	260.5	32859911
AllCCS	[M+Na]+	260.9	32859911
AllCCS	[M-H]-	232.6	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	241.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cryptocapsin	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)CCCC1(C)C	5925.7	Standard polar	33892256
Cryptocapsin	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)CCCC1(C)C	4678.8	Standard non polar	33892256
Cryptocapsin	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)CCCC1(C)C	4478.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptocapsin,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)CCC1	4682.1	Semi standard non polar	33892256
Cryptocapsin,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)CCC1	4891.7	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 - Cryptocapsin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-4100390000-643c10742e5907ca3600	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptocapsin GC-MS (1 TMS) - 70eV, Positive	splash10-004i-4300319000-6bb9a80aaaa4cd1c7b53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptocapsin GC-MS ("Cryptocapsin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptocapsin GC-MS (TBDMS_1_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 - Cryptocapsin 10V, Positive-QTOF	splash10-0uxr-0312290000-4110b0d3746389bb2cca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 20V, Positive-QTOF	splash10-01pt-0938730000-b3609e7536dbc268c39a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 40V, Positive-QTOF	splash10-01tj-1936510000-ecb950cacba52191a6ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 10V, Negative-QTOF	splash10-014i-0100090000-3aed11a97be726399a2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 20V, Negative-QTOF	splash10-014i-0300390000-8918f3e05d79dc7691f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 40V, Negative-QTOF	splash10-0udr-1703590000-14cdd025db97c6862b65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 10V, Positive-QTOF	splash10-016r-0003490000-5379007885d5c897b977	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 20V, Positive-QTOF	splash10-00sj-0329820000-1d6dac01af69aa2c7fc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 40V, Positive-QTOF	splash10-0a7i-3639400000-8c5fefaadd9c5992d71f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 10V, Negative-QTOF	splash10-014i-0012090000-62f331fee51a74ab15c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 20V, Negative-QTOF	splash10-014i-3012290000-4c983f89599a77f6156a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptocapsin 40V, Negative-QTOF	splash10-05tb-0349210000-0bc396a4f699e6f9db45	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

FDB015892

KNApSAcK ID

C00022984

Chemspider ID

35014317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752094

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858171

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 Cryptocapsin (HMDB0036923)

MOL for HMDB0036923 (Cryptocapsin)

3D MOL for HMDB0036923 (Cryptocapsin)

3D SDF for HMDB0036923 (Cryptocapsin)

3D-SDF for HMDB0036923 (Cryptocapsin)

PDB for HMDB0036923 (Cryptocapsin)

3D PDB for HMDB0036923 (Cryptocapsin)

SMILES for HMDB0036923 (Cryptocapsin)

INCHI for HMDB0036923 (Cryptocapsin)

Structure for HMDB0036923 (Cryptocapsin)

3D Structure for HMDB0036923 (Cryptocapsin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra