Hmdb loader

Showing metabocard for Cryptocapsone (HMDB0040657)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:13:20 UTC
Update Date2022-03-07 02:56:41 UTC
HMDB IDHMDB0040657
Secondary Accession Numbers
  • HMDB40657
Metabolite Identification
Common NameCryptocapsone
DescriptionCryptocapsone 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 Cryptocapsone.
Structure
Data?1563863573
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040657 (Cryptocapsone)


  Mrv0541 05061312012D          

 42 43  0  0  0  0            999 V2000
   19.8938    8.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1337    5.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5395    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3642   13.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0037   14.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7831   13.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2692   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6104    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1383    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7898    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377    6.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6435    3.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2133   15.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5348    7.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4927    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6014    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 35  2  0  0  0  0
 42 37  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040657 (Cryptocapsone)

HMDB0040657
     RDKit          3D
Cryptocapsone
 96 97  0  0  0  0  0  0  0  0999 V2000
  -12.6047   -2.1921   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040657 (Cryptocapsone)


  Mrv0541 05061312012D          

 42 43  0  0  0  0            999 V2000
   19.8938    8.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1337    5.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4880   11.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5395    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3642   13.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0037   14.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7831   13.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2692   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6104    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1383    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7898    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377    6.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6435    3.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2133   15.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5348    7.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4927    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8319    9.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1956    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1290   10.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6613   14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4261   12.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9781   12.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0493    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2778   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3578   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0868    8.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9406    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6810   11.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3464    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9162   13.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1028   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7232   13.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2424    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2752   14.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0229   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6903    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5878   -1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9874    1.8329    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
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 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
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 40 29  1  0  0  0  0
 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 35  2  0  0  0  0
 42 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040657

> <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/C40H54O2/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/h11-14,16-21,23-26H,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>
UUXLNVZUEHNBBR-XFFFSCILSA-N

> <FORMULA>
C40H54O2

> <MOLECULAR_WEIGHT>
566.8556

> <EXACT_MASS>
566.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35630883447601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
10.099590489333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492102312150475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913313832738121

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
192.26620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040657 (Cryptocapsone)

HMDB0040657
     RDKit          3D
Cryptocapsone
 96 97  0  0  0  0  0  0  0  0999 V2000
  -12.6047   -2.1921   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6270   -0.7909   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4877   -0.1738   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2835   -0.9387   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592   -0.5131   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8872   -1.3763   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1649   -2.7155   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018   -0.8777   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -1.6659   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.1542   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2442   -0.2660    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7886    1.8304    1.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    1.2459    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1325    2.5755    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626    0.1960    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768    0.5384    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0503    0.4939    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0408    0.9226   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5855    1.3513   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6709    2.8168   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6656   -1.8356   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688    1.4629    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.0830    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673    1.5741    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   -1.7539   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171   -0.9683   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2082    2.7709    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    2.4721    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 94  1  0
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 42 96  1  0
M  END
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PDB for HMDB0040657 (Cryptocapsone)

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      37.135  15.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.983   9.784   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.244  20.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.874   4.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.280  24.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.207  26.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.795  25.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.636  -0.719   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.273   1.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.258   1.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.074  13.217   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.044  12.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.183  18.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.935   6.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.865  28.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.598  14.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.520  10.608   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.153  17.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.965   7.999   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.707  19.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.411   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.834  26.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.262  22.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.856   2.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.292  23.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.825   1.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.371  27.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.519  -1.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.535  -0.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.629  15.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.489   9.464   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.738  21.045   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.380   4.246   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.310  25.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.059  -1.557   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.817  25.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.319   1.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.847  26.263   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.043  -0.093   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.289   0.812   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.964  -2.803   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      29.843   3.421   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
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3D PDB for HMDB0040657 (Cryptocapsone)

COMPND    HMDB0040657
HETATM    1  C1  UNL     1     -12.605  -2.192  -0.845  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.627  -0.791  -0.292  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.488  -0.174  -0.015  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.284  -0.939  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.059  -0.513  -0.095  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.887  -1.376  -0.405  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.165  -2.715  -0.922  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.702  -0.878  -0.196  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.500  -1.666  -0.476  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.307  -1.154  -0.274  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.026  -1.798  -0.497  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.958  -3.168  -1.025  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.899  -1.169  -0.246  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.569  -1.697  -0.425  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.500  -0.963  -0.134  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.873  -1.372  -0.269  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.867  -0.590   0.039  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.676   0.770   0.548  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.224  -1.093  -0.154  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.244  -0.266   0.169  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.554  -0.814  -0.045  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.660  -0.051   0.227  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.355   1.279   0.716  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.878  -0.716  -0.096  1.00  0.00           C  
HETATM   25  C25 UNL     1      10.069  -0.276   0.083  1.00  0.00           C  
HETATM   26  C26 UNL     1      10.454   0.943   0.642  1.00  0.00           C  
HETATM   27  O1  UNL     1       9.789   1.830   1.138  1.00  0.00           O  
HETATM   28  C27 UNL     1      11.916   1.246   0.642  1.00  0.00           C  
HETATM   29  C28 UNL     1      12.133   2.575   1.387  1.00  0.00           C  
HETATM   30  C29 UNL     1      12.663   0.196   1.398  1.00  0.00           C  
HETATM   31  C30 UNL     1      14.077   0.538   1.008  1.00  0.00           C  
HETATM   32  O2  UNL     1      15.050   0.494   1.766  1.00  0.00           O  
HETATM   33  C31 UNL     1      14.041   0.923  -0.420  1.00  0.00           C  
HETATM   34  C32 UNL     1      12.586   1.351  -0.667  1.00  0.00           C  
HETATM   35  C33 UNL     1      12.671   2.817  -1.143  1.00  0.00           C  
HETATM   36  C34 UNL     1      12.068   0.565  -1.807  1.00  0.00           C  
HETATM   37  C35 UNL     1     -11.440   1.179   0.537  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.623   1.221   1.816  1.00  0.00           C  
HETATM   39  C37 UNL     1     -10.983   2.145  -0.513  1.00  0.00           C  
HETATM   40  C38 UNL     1     -12.843   1.675   0.946  1.00  0.00           C  
HETATM   41  C39 UNL     1     -13.839   1.333  -0.123  1.00  0.00           C  
HETATM   42  C40 UNL     1     -13.945  -0.186  -0.118  1.00  0.00           C  
HETATM   43  H1  UNL     1     -13.634  -2.567  -0.993  1.00  0.00           H  
HETATM   44  H2  UNL     1     -12.103  -2.805  -0.038  1.00  0.00           H  
HETATM   45  H3  UNL     1     -12.077  -2.260  -1.797  1.00  0.00           H  
HETATM   46  H4  UNL     1     -10.370  -1.981  -0.698  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.851   0.450   0.277  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.332  -3.335  -1.213  1.00  0.00           H  
HETATM   49  H7  UNL     1      -8.861  -3.283  -0.242  1.00  0.00           H  
HETATM   50  H8  UNL     1      -8.790  -2.567  -1.855  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.594   0.140   0.193  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.546  -2.665  -0.843  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.301  -0.120   0.107  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.897  -3.430  -1.586  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.100  -3.268  -1.739  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.875  -3.859  -0.169  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.005  -0.146   0.136  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.420  -2.685  -0.792  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.252   0.034   0.245  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.033  -2.398  -0.653  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.672   1.117   0.714  1.00  0.00           H  
HETATM   62  H20 UNL     1       3.170   0.789   1.571  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.275   1.507  -0.073  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.397  -2.086  -0.536  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.958   0.676   0.563  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.666  -1.836  -0.416  1.00  0.00           H  
HETATM   67  H25 UNL     1       7.469   1.463   1.791  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.820   2.083   0.048  1.00  0.00           H  
HETATM   69  H27 UNL     1       6.267   1.574   0.542  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.839  -1.754  -0.574  1.00  0.00           H  
HETATM   71  H29 UNL     1      10.917  -0.968  -0.240  1.00  0.00           H  
HETATM   72  H30 UNL     1      13.208   2.771   1.308  1.00  0.00           H  
HETATM   73  H31 UNL     1      11.907   2.472   2.475  1.00  0.00           H  
HETATM   74  H32 UNL     1      11.611   3.412   0.922  1.00  0.00           H  
HETATM   75  H33 UNL     1      12.533   0.275   2.498  1.00  0.00           H  
HETATM   76  H34 UNL     1      12.483  -0.803   0.984  1.00  0.00           H  
HETATM   77  H35 UNL     1      14.293   0.039  -1.063  1.00  0.00           H  
HETATM   78  H36 UNL     1      14.753   1.760  -0.619  1.00  0.00           H  
HETATM   79  H37 UNL     1      13.477   3.364  -0.654  1.00  0.00           H  
HETATM   80  H38 UNL     1      11.690   3.304  -1.113  1.00  0.00           H  
HETATM   81  H39 UNL     1      12.943   2.765  -2.227  1.00  0.00           H  
HETATM   82  H40 UNL     1      12.493  -0.483  -1.889  1.00  0.00           H  
HETATM   83  H41 UNL     1      12.518   1.047  -2.742  1.00  0.00           H  
HETATM   84  H42 UNL     1      10.992   0.618  -1.996  1.00  0.00           H  
HETATM   85  H43 UNL     1     -11.286   1.546   2.670  1.00  0.00           H  
HETATM   86  H44 UNL     1      -9.805   1.935   1.677  1.00  0.00           H  
HETATM   87  H45 UNL     1     -10.256   0.214   2.035  1.00  0.00           H  
HETATM   88  H46 UNL     1     -11.444   1.781  -1.480  1.00  0.00           H  
HETATM   89  H47 UNL     1     -11.411   3.150  -0.287  1.00  0.00           H  
HETATM   90  H48 UNL     1      -9.919   2.158  -0.659  1.00  0.00           H  
HETATM   91  H49 UNL     1     -13.181   1.168   1.871  1.00  0.00           H  
HETATM   92  H50 UNL     1     -12.753   2.743   1.166  1.00  0.00           H  
HETATM   93  H51 UNL     1     -14.829   1.734   0.161  1.00  0.00           H  
HETATM   94  H52 UNL     1     -13.587   1.700  -1.123  1.00  0.00           H  
HETATM   95  H53 UNL     1     -14.585  -0.522  -0.965  1.00  0.00           H  
HETATM   96  H54 UNL     1     -14.427  -0.493   0.837  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   32   33
CONECT   33   34   77   78
CONECT   34   35   36
CONECT   35   79   80   81
CONECT   36   82   83   84
CONECT   37   38   39   40
CONECT   38   85   86   87
CONECT   39   88   89   90
CONECT   40   41   91   92
CONECT   41   42   93   94
CONECT   42   95   96
END
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SMILES for HMDB0040657 (Cryptocapsone)

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
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INCHI for HMDB0040657 (Cryptocapsone)

InChI=1S/C40H54O2/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/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24-,30-16+,31-17+,32-20+,33-21+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC40H54O2
Average Molecular Weight566.8556
Monoisotopic Molecular Weight566.412380972
IUPAC Name3,3,4-trimethyl-4-[(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]cyclopentan-1-one
Traditional Name3,3,4-trimethyl-4-[(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]cyclopentan-1-one
CAS Registry Number89195-47-1
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/C40H54O2/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/h11-14,16-21,23-26H,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 KeyUUXLNVZUEHNBBR-XFFFSCILSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point182 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.3e-10 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00046 g/LALOGPS
logP8.95ALOGPS
logP10.1ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)18.49ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity192.27 m³·mol⁻¹ChemAxon
Polarizability72.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+260.60930932474
DeepCCS[M-H]-258.78530932474
DeepCCS[M-2H]-292.02730932474
DeepCCS[M+Na]+266.21530932474
AllCCS[M+H]+256.732859911
AllCCS[M+H-H2O]+255.032859911
AllCCS[M+NH4]+258.332859911
AllCCS[M+Na]+258.732859911
AllCCS[M-H]-229.832859911
AllCCS[M+Na-2H]-233.632859911
AllCCS[M+HCOO]-237.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CryptocapsoneC\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)C5744.6Standard polar33892256
CryptocapsoneC\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)C4687.9Standard non polar33892256
CryptocapsoneC\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)C4563.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cryptocapsone,1TMS,isomer #1CC1=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)CCC14641.8Semi standard non polar33892256
Cryptocapsone,1TMS,isomer #1CC1=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)CCC14350.3Standard non polar33892256
Cryptocapsone,1TMS,isomer #2CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C(=O)C2(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CCC14677.0Semi standard non polar33892256
Cryptocapsone,1TMS,isomer #2CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C(=O)C2(C)C=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CCC14479.6Standard non polar33892256
Cryptocapsone,1TBDMS,isomer #1CC1=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)CCC14850.7Semi standard non polar33892256
Cryptocapsone,1TBDMS,isomer #1CC1=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)CCC14555.5Standard non polar33892256
Cryptocapsone,1TBDMS,isomer #2CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C(=O)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CCC14885.9Semi standard non polar33892256
Cryptocapsone,1TBDMS,isomer #2CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C(=O)C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CCC14672.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cryptocapsone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udl-2100590000-5be5d98f721a112779002017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 10V, Positive-QTOFsplash10-014j-0432290000-fe44e2ce3e1e3fa75d082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 20V, Positive-QTOFsplash10-0032-0958420000-aa3ac4c61ecb1aafe6302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 40V, Positive-QTOFsplash10-0411-2967880000-7f0a854064197e0cd30b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 10V, Negative-QTOFsplash10-014i-0000090000-887ee41bff3a1128de542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 20V, Negative-QTOFsplash10-014i-0200390000-67800ba442e19a6622642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 40V, Negative-QTOFsplash10-0002-4312590000-0c36a0dfaf3fb8749d892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 10V, Negative-QTOFsplash10-014i-0002090000-557ee12926462275dbbe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 20V, Negative-QTOFsplash10-0avl-9012170000-2a03c92c124704a102d22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 40V, Negative-QTOFsplash10-01ba-0339100000-364f3cde1a56dba914be2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 10V, Positive-QTOFsplash10-01di-0103390000-f949a7c3c0ac15535d442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 20V, Positive-QTOFsplash10-0089-0229420000-516df9c1d2148dc226dc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cryptocapsone 40V, Positive-QTOFsplash10-03di-3539300000-0d78fcf1d466b082a13a2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020452
KNApSAcK IDNot Available
Chemspider ID35014995
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752891
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1885161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.