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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:30 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030538

Secondary Accession Numbers

HMDB30538

Metabolite Identification

Common Name

Cryptoxanthin epoxide

Description

Cryptoxanthin 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 small amount of articles have been published on Cryptoxanthin epoxide.

Structure

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

  Mrv0541 02241211522D          

 42 44  0  0  0  0            999 V2000
   -7.8598   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END

HMDB0030538
     RDKit          3D
Cryptoxanthin epoxide
 98100  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241211522D          

 42 44  0  0  0  0            999 V2000
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    1.4310    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5593    0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2863    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1451   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7146   -0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030538

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(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/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

> <INCHI_KEY>
CMOLUFWHADIFGS-JEFJXCMXSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.27099603185661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
9.190771105333333

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
191.96940000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030538
     RDKit          3D
Cryptoxanthin epoxide
 98100  0  0  0  0  0  0  0  0999 V2000
   12.7478   -1.7760   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522   -1.0812   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510   -0.6680    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767   -0.9203   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976   -0.5787   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -0.9000   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -1.5976   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.5546   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -0.8146   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.4142   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -0.6439   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -1.3670   -2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -0.2158   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.4122   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    0.0487   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -0.1149   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.3834   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.0499    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    0.2391   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    0.6676   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534    0.5015   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    0.9512    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    1.6374    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    0.8041   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8709    1.2216    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2196    1.0006   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5253    2.1375   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3317    1.9658   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1523    0.1617    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060    0.3027    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019   -0.8987    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7165   -2.0719   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2248   -1.1577   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -1.4348   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9287   -0.9774   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -1.8442   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8337   -2.5424   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -0.0362    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -1.3130   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.1031    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.9150   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.6458   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.1854   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.2932    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.9019   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5387    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -0.6172   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    1.8606    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5333    1.0002    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7646    1.7188    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9166    1.5872   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9001   -1.2176    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2040   -0.2174    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514   -1.2366    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561    1.6073    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1821    0.3396    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5033   -1.8272    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9094   -0.7106   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.672  -0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.672  -1.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.339  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -1.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -0.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.339   0.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.670   0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.337  -0.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.001   0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.332   0.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999  -0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666   0.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.331  -0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.003   0.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.338  -0.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.671   0.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.004  -0.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.340   0.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.673  -0.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.009   0.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.342  -0.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.675   0.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.011  -0.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.343   0.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.111   1.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.567   1.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.665  -2.693   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -16.012  -2.693   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.001   1.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.666   1.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.004  -1.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.342  -1.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671  -0.377   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.012   0.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.012   1.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671   2.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.343   1.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.011   2.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.899  -1.741   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.443  -1.741   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.667  -1.149   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28   42                                             
CONECT    5    4    6    7   42                                             
CONECT    6    1    5   26   27                                             
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   34   38                                                  
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    4                                                            
CONECT   29    2                                                            
CONECT   30    9                                                            
CONECT   31   13                                                            
CONECT   32   18                                                            
CONECT   33   22                                                            
CONECT   34   25   35   40   41                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   25   37   39                                                  
CONECT   39   38                                                            
CONECT   40   34                                                            
CONECT   41   34                                                            
CONECT   42    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0030538
HETATM    1  C1  UNL     1      12.748  -1.776  -1.869  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.852  -1.081  -0.543  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.751  -0.668   0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.477  -0.920  -0.592  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.298  -0.579  -0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.097  -0.900  -0.906  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.276  -1.598  -2.183  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.933  -0.555  -0.432  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.678  -0.815  -1.106  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.572  -0.414  -0.523  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.264  -0.644  -1.145  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.216  -1.367  -2.435  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.159  -0.216  -0.534  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.853  -0.412  -1.098  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.217   0.049  -0.422  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.575  -0.115  -0.931  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.562   0.383  -0.187  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.234   1.050   1.066  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.930   0.239  -0.656  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.000   0.668  -0.056  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.353   0.502  -0.561  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.420   0.951   0.083  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.139   1.637   1.362  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.766   0.804  -0.428  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.871   1.222   0.149  1.00  0.00           C  
HETATM   26  C26 UNL     1     -11.220   1.001  -0.502  1.00  0.00           C  
HETATM   27  O1  UNL     1     -11.525   2.137  -1.125  1.00  0.00           O  
HETATM   28  C27 UNL     1     -12.332   1.966  -0.058  1.00  0.00           C  
HETATM   29  C28 UNL     1     -13.724   1.922  -0.554  1.00  0.00           C  
HETATM   30  C29 UNL     1     -12.159   2.046   1.378  1.00  0.00           C  
HETATM   31  C30 UNL     1     -12.108   0.651   1.949  1.00  0.00           C  
HETATM   32  O2  UNL     1     -13.071   0.507   2.989  1.00  0.00           O  
HETATM   33  C31 UNL     1     -12.431  -0.456   0.982  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.770  -0.316  -0.374  1.00  0.00           C  
HETATM   35  C33 UNL     1     -12.707  -0.765  -1.486  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.658  -1.379  -0.381  1.00  0.00           C  
HETATM   37  C35 UNL     1      11.760   0.018   1.370  1.00  0.00           C  
HETATM   38  C36 UNL     1      10.970  -0.800   2.364  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.128   1.399   1.205  1.00  0.00           C  
HETATM   40  C38 UNL     1      13.152   0.162   1.970  1.00  0.00           C  
HETATM   41  C39 UNL     1      14.206   0.303   0.904  1.00  0.00           C  
HETATM   42  C40 UNL     1      14.202  -0.899   0.003  1.00  0.00           C  
HETATM   43  H1  UNL     1      12.118  -2.677  -1.700  1.00  0.00           H  
HETATM   44  H2  UNL     1      13.716  -2.072  -2.268  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.225  -1.158  -2.626  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.508  -1.435  -1.558  1.00  0.00           H  
HETATM   47  H5  UNL     1       9.193  -0.082   0.796  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.929  -0.977  -2.847  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.369  -1.844  -2.734  1.00  0.00           H  
HETATM   50  H8  UNL     1       8.834  -2.542  -1.947  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.925  -0.036   0.537  1.00  0.00           H  
HETATM   52  H10 UNL     1       5.669  -1.313  -2.052  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.583   0.103   0.443  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.247  -1.915  -2.575  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.361  -0.646  -3.238  1.00  0.00           H  
HETATM   56  H14 UNL     1       3.987  -2.185  -2.487  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.293   0.293   0.419  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.697  -0.902  -2.031  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.000   0.539   0.513  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.745  -0.617  -1.866  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.453   1.861   0.933  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.092   1.586   1.504  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.861   0.361   1.855  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.143  -0.280  -1.615  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.895   1.187   0.887  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.507  -0.007  -1.495  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.623   2.627   1.185  1.00  0.00           H  
HETATM   68  H26 UNL     1      -8.038   1.898   1.942  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.533   1.000   2.044  1.00  0.00           H  
HETATM   70  H28 UNL     1      -8.860   0.291  -1.399  1.00  0.00           H  
HETATM   71  H29 UNL     1      -9.765   1.719   1.076  1.00  0.00           H  
HETATM   72  H30 UNL     1     -13.917   1.587  -1.562  1.00  0.00           H  
HETATM   73  H31 UNL     1     -14.434   1.449   0.165  1.00  0.00           H  
HETATM   74  H32 UNL     1     -14.078   3.005  -0.554  1.00  0.00           H  
HETATM   75  H33 UNL     1     -11.363   2.719   1.757  1.00  0.00           H  
HETATM   76  H34 UNL     1     -13.087   2.528   1.824  1.00  0.00           H  
HETATM   77  H35 UNL     1     -11.151   0.409   2.460  1.00  0.00           H  
HETATM   78  H36 UNL     1     -12.695   0.938   3.780  1.00  0.00           H  
HETATM   79  H37 UNL     1     -12.090  -1.395   1.524  1.00  0.00           H  
HETATM   80  H38 UNL     1     -13.526  -0.632   0.889  1.00  0.00           H  
HETATM   81  H39 UNL     1     -12.562  -0.187  -2.424  1.00  0.00           H  
HETATM   82  H40 UNL     1     -12.553  -1.826  -1.784  1.00  0.00           H  
HETATM   83  H41 UNL     1     -13.785  -0.754  -1.139  1.00  0.00           H  
HETATM   84  H42 UNL     1     -11.201  -2.325  -0.070  1.00  0.00           H  
HETATM   85  H43 UNL     1      -9.900  -1.218   0.379  1.00  0.00           H  
HETATM   86  H44 UNL     1     -10.310  -1.596  -1.399  1.00  0.00           H  
HETATM   87  H45 UNL     1      10.524  -1.686   1.870  1.00  0.00           H  
HETATM   88  H46 UNL     1      10.204  -0.217   2.916  1.00  0.00           H  
HETATM   89  H47 UNL     1      11.651  -1.237   3.145  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.356   1.607   1.953  1.00  0.00           H  
HETATM   91  H49 UNL     1      10.766   1.552   0.168  1.00  0.00           H  
HETATM   92  H50 UNL     1      11.962   2.137   1.335  1.00  0.00           H  
HETATM   93  H51 UNL     1      13.406  -0.679   2.627  1.00  0.00           H  
HETATM   94  H52 UNL     1      13.146   1.099   2.565  1.00  0.00           H  
HETATM   95  H53 UNL     1      15.182   0.340   1.409  1.00  0.00           H  
HETATM   96  H54 UNL     1      14.076   1.202   0.287  1.00  0.00           H  
HETATM   97  H55 UNL     1      14.503  -1.827   0.530  1.00  0.00           H  
HETATM   98  H56 UNL     1      14.909  -0.711  -0.834  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   28   34
CONECT   27   28
CONECT   28   29   30
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

HMDB0030538
     RDKit          3D
Cryptoxanthin epoxide
 98100  0  0  0  0  0  0  0  0999 V2000
   12.7478   -1.7760   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522   -1.0812   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510   -0.6680    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767   -0.9203   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976   -0.5787   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -0.9000   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -1.5976   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -0.5546   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -0.8146   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -0.4142   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642   -0.6439   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -1.3670   -2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -0.2158   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.4122   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    0.0487   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -0.1149   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.3834   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.0499    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297    0.2391   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    0.6676   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534    0.5015   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    0.9512    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1394    1.6374    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    0.8041   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8709    1.2216    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2196    1.0006   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5253    2.1375   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3317    1.9658   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7236    1.9218   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1585    2.0456    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1079    0.6513    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0709    0.5073    2.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4309   -0.4562    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7697   -0.3162   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7068   -0.7652   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6576   -1.3789   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599    0.0184    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9704   -0.7997    2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276    1.3989    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523    0.1617    1.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060    0.3027    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2019   -0.8987    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   -2.6767   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165   -2.0719   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2248   -1.1577   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -1.4348   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1928   -0.0817    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287   -0.9774   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -1.8442   -2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8337   -2.5424   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -0.0362    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -1.3130   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.1031    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -1.9150   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.6458   -3.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -2.1854   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.2932    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.9019   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5387    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4531    1.8606    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920    1.5860    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    0.3611    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.2796   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    1.1868    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -0.0065   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    2.6272    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0381    1.8978    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333    1.0002    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8596    0.2911   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7646    1.7188    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9166    1.5872   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4337    1.4485    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0777    3.0050   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3626    2.7191    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0872    2.5280    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1508    0.4085    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6952    0.9376    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0897   -1.3951    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5257   -0.6318    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5622   -0.1871   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5528   -1.8262   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7850   -0.7544   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2013   -2.3245   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9001   -1.2176    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3104   -1.5958   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -1.6860    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2040   -0.2174    2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514   -1.2366    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561    1.6073    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    1.5517    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9621    2.1375    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062   -0.6792    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1461    1.0985    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1821    0.3396    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0765    1.2017    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5033   -1.8272    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9094   -0.7106   -0.8336 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
5,6-Epoxy-5,6-dihydro-b,b-caroten-3-ol	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol

Traditional Name

1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol

CAS Registry Number

188116-19-0

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(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/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+

InChI Key

CMOLUFWHADIFGS-JEFJXCMXSA-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
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030538)

Source

Endogenous

Endogenous (HMDB: HMDB0030538)

Plant

Plant (HMDB: HMDB0030538)

Animal

Animal (HMDB: HMDB0030538)

Exogenous

Food

Food (HMDB: HMDB0030538)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Fruit vegetable

Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Exogenous (HMDB: HMDB0030538)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030538)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030538)

Lipid metabolism pathway (HMDB: HMDB0030538)

Cellular process

Cell signaling (HMDB: HMDB0030538)

Biochemical process

Lipid transport (HMDB: HMDB0030538)

Role

Biological role

Energy source (HMDB: HMDB0030538)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0030538)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030538)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00043 g/L	ALOGPS
logP	9.28	ALOGPS
logP	9.19	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.97 m³·mol⁻¹	ChemAxon
Polarizability	73.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.943	31661259
DarkChem	[M-H]-	246.318	31661259
DeepCCS	[M-2H]-	287.34	30932474
DeepCCS	[M+Na]+	261.773	30932474
AllCCS	[M+H]+	260.2	32859911
AllCCS	[M+H-H2O]+	258.6	32859911
AllCCS	[M+NH4]+	261.8	32859911
AllCCS	[M+Na]+	262.2	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	235.6	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cryptoxanthin epoxide	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	5580.7	Standard polar	33892256
Cryptoxanthin epoxide	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	4553.1	Standard non polar	33892256
Cryptoxanthin epoxide	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	4464.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptoxanthin epoxide,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/C23OC2(C)CC(O[Si](C)(C)C)CC3(C)C)C(C)(C)CCC1	4549.2	Semi standard non polar	33892256
Cryptoxanthin epoxide,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/C23OC2(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)C)C(C)(C)CCC1	4759.9	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 - Cryptoxanthin epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5000190000-93c217cf38f94ca3fdf2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptoxanthin epoxide GC-MS (1 TMS) - 70eV, Positive	splash10-004i-4300019000-a7b6765bc32c3b985dcb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptoxanthin epoxide GC-MS ("Cryptoxanthin epoxide,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptoxanthin epoxide 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 - Cryptoxanthin epoxide 10V, Negative-QTOF	splash10-014i-0000090000-d1499ed2ddbcd134f2e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 20V, Negative-QTOF	splash10-014j-0100090000-6766260fce158205816d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 40V, Negative-QTOF	splash10-0uy0-3901670000-54b940cec347e35dcbcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 10V, Negative-QTOF	splash10-014i-0000090000-56fbd62bb5ef86fffcd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 20V, Negative-QTOF	splash10-014i-0112290000-44e55370a87e85de6b6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 40V, Negative-QTOF	splash10-014l-0229320000-6e38ce6bef16f0055f74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 10V, Positive-QTOF	splash10-0uxr-0323290000-792124233c14cf7723d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 20V, Positive-QTOF	splash10-03ej-0988420000-f12d5d8359d5c52dafb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 40V, Positive-QTOF	splash10-03dr-3695000000-e1d3fe0e31f59aa66836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 10V, Positive-QTOF	splash10-0uxr-0032190000-e0e79ead4320929a1d0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 20V, Positive-QTOF	splash10-0gb9-1414490000-5e2863942ce1786cea69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoxanthin epoxide 40V, Positive-QTOF	splash10-0159-2539610000-19f0bb4803d9fde02421	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

FDB002411

KNApSAcK ID

C00054691

Chemspider ID

35013224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14251657

PDB ID

Not Available

ChEBI ID

176085

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Cryptoxanthin epoxide (HMDB0030538)

MOL for HMDB0030538 (Cryptoxanthin epoxide)

3D MOL for HMDB0030538 (Cryptoxanthin epoxide)

3D SDF for HMDB0030538 (Cryptoxanthin epoxide)

3D-SDF for HMDB0030538 (Cryptoxanthin epoxide)

PDB for HMDB0030538 (Cryptoxanthin epoxide)

3D PDB for HMDB0030538 (Cryptoxanthin epoxide)

SMILES for HMDB0030538 (Cryptoxanthin epoxide)

INCHI for HMDB0030538 (Cryptoxanthin epoxide)

Structure for HMDB0030538 (Cryptoxanthin epoxide)

3D Structure for HMDB0030538 (Cryptoxanthin epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra