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Showing metabocard for zeta-Carotene epoxide (HMDB0032126)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:00 UTC
Update Date2022-03-07 02:53:15 UTC
HMDB IDHMDB0032126
Secondary Accession Numbers
  • HMDB32126
Metabolite Identification
Common Namezeta-Carotene epoxide
Descriptionzeta-Carotene epoxide belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review a small amount of articles have been published on zeta-Carotene epoxide.
Structure
Data?1563862223
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032126 (zeta-Carotene epoxide)


  Mrv0541 05061306222D          

 41 41  0  0  0  0            999 V2000
    3.5085  -16.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -16.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2230  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032126 (zeta-Carotene epoxide)

HMDB0032126
     RDKit          3D
zeta-Carotene epoxide
101101  0  0  0  0  0  0  0  0999 V2000
  -11.8539    1.6802   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1131    1.2315   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5589    0.1910    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41100  1  0
 41101  1  0
M  END
Download

3D SDF for HMDB0032126 (zeta-Carotene epoxide)


  Mrv0541 05061306222D          

 41 41  0  0  0  0            999 V2000
    3.5085  -16.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -16.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941  -10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507  -13.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0796  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3651   -5.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -12.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5085   -8.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7941  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3651  -13.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085  -12.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 17  1  0  0  0  0
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 34 20  2  0  0  0  0
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 35 21  1  0  0  0  0
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 36 25  2  0  0  0  0
 36 27  1  0  0  0  0
 37  7  1  0  0  0  0
 37 26  2  0  0  0  0
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 38  8  1  0  0  0  0
 38 29  2  0  0  0  0
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 39 31  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032126

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-15,18-20,22-26,29,39H,13,16-17,21,27-28,30-31H2,1-10H3/b12-11+,22-14-,23-15+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29-

> <INCHI_KEY>
WQKGZVZKMBRSEI-KSUSXTEYSA-N

> <FORMULA>
C40H60O

> <MOLECULAR_WEIGHT>
556.9038

> <EXACT_MASS>
556.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03075587150985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
11.676939894333334

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2224203123390325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
194.41029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032126 (zeta-Carotene epoxide)

HMDB0032126
     RDKit          3D
zeta-Carotene epoxide
101101  0  0  0  0  0  0  0  0999 V2000
  -11.8539    1.6802   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1131    1.2315   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0917    2.0416    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5589    0.1910    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5861   -0.6686   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037   -1.2465    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4800   -0.5546    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391   -1.4629    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1393    0.6829    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7203    1.8545    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896    2.5938    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629    1.6518   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560    1.1385   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0560    0.3489   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -0.1350   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.1397   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6560   -0.4743   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -0.3208   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -1.0199   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.9182    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -1.6387    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -2.5035   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156   -1.5175    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -2.1439    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -1.9727    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -2.5604    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701   -2.2951    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041   -3.5145    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -3.0380   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -1.7589   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -0.7270   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063    0.5486   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8697    0.1220    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9952    2.4280    1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7615    3.7971   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    2.2623    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7948   -0.1067    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1504   -0.1731   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0568   -1.9089    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6821   -1.6441    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0587   -2.4083    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2589    0.9415    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3456    1.6956   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1531    2.5942    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626    3.4840   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    2.8574    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6203    1.6831   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982    1.4274   -3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7675    0.0421   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    1.6972    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    0.0177   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -0.8349   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.1731    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5709   -1.1547   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    0.2820    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -1.6608   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.2724    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -3.2929   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5216   -2.4529    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8431   -3.8162   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0924   -1.8292   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7129    4.0436   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5046    2.8798    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END
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PDB for HMDB0032126 (zeta-Carotene epoxide)

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       6.549 -30.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.882 -30.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.216 -18.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.216 -11.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.215 -25.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.883 -23.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.119  -6.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.216  -1.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.216 -15.845   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.216 -14.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.882 -27.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.883 -20.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.548  -9.685   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.882 -22.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.548  -5.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.216 -28.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.549 -16.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.882 -13.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.882 -25.855   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.883 -18.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.548 -11.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.548 -23.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.549 -21.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.215  -8.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.216 -23.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.548  -6.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.882  -4.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.216 -29.705   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.549 -18.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.882 -11.995   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.548 -25.085   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.549 -22.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.215  -7.375   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   22   25                                                       
CONECT   15   23   26                                                       
CONECT   16   24   27                                                       
CONECT   17   28   29                                                       
CONECT   18   13   32                                                       
CONECT   19   11   33                                                       
CONECT   20   12   34                                                       
CONECT   21   13   35                                                       
CONECT   22   14   33                                                       
CONECT   23   15   34                                                       
CONECT   24   16   35                                                       
CONECT   25   14   36                                                       
CONECT   26   15   37                                                       
CONECT   27   16   36                                                       
CONECT   28   17   37                                                       
CONECT   29   17   38                                                       
CONECT   30   31   38                                                       
CONECT   31   30   39                                                       
CONECT   32    1    2   18                                                  
CONECT   33    3   19   22                                                  
CONECT   34    4   20   23                                                  
CONECT   35    5   21   24                                                  
CONECT   36    6   25   27                                                  
CONECT   37    7   26   28                                                  
CONECT   38    8   29   30                                                  
CONECT   39   31   40   41                                                  
CONECT   40    9   10   39   41                                             
CONECT   41   39   40                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END
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3D PDB for HMDB0032126 (zeta-Carotene epoxide)

COMPND    HMDB0032126
HETATM    1  C1  UNL     1     -11.854   1.680  -1.532  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.113   1.232  -0.162  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.092   2.042   0.647  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.559   0.191   0.392  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.586  -0.669  -0.304  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.504  -1.247   0.504  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.480  -0.555   1.208  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.539  -1.463   2.088  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.139   0.683   1.290  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.720   1.854   0.640  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.490   2.594   0.012  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.863   1.652  -0.940  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.656   1.139  -2.103  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.584   1.261  -0.759  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.056   0.349  -1.726  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.873  -0.135  -1.733  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.837   0.140  -0.781  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.915   1.070   0.348  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.656  -0.474  -0.927  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.517  -0.321  -0.073  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.586  -1.020  -0.379  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.781  -0.918   0.439  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.837  -1.639   0.081  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.751  -2.504  -1.123  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.016  -1.518   0.921  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.157  -2.144   0.741  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.298  -1.973   1.627  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.458  -2.560   1.514  1.00  0.00           C  
HETATM   29  C29 UNL     1       8.570  -2.295   2.507  1.00  0.00           C  
HETATM   30  C30 UNL     1       7.704  -3.514   0.421  1.00  0.00           C  
HETATM   31  C31 UNL     1       8.856  -3.038  -0.490  1.00  0.00           C  
HETATM   32  C32 UNL     1       8.595  -1.759  -1.110  1.00  0.00           C  
HETATM   33  C33 UNL     1       9.414  -0.727  -1.049  1.00  0.00           C  
HETATM   34  C34 UNL     1       9.006   0.549  -1.745  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.699  -0.809  -0.375  1.00  0.00           C  
HETATM   36  C36 UNL     1      10.870   0.122   0.761  1.00  0.00           C  
HETATM   37  C37 UNL     1      10.831   1.588   0.425  1.00  0.00           C  
HETATM   38  O1  UNL     1      10.995   2.428   1.539  1.00  0.00           O  
HETATM   39  C38 UNL     1       9.817   2.527   0.719  1.00  0.00           C  
HETATM   40  C39 UNL     1       9.761   3.797  -0.140  1.00  0.00           C  
HETATM   41  C40 UNL     1       8.563   2.262   1.484  1.00  0.00           C  
HETATM   42  H1  UNL     1     -12.816   2.128  -1.951  1.00  0.00           H  
HETATM   43  H2  UNL     1     -11.592   0.788  -2.174  1.00  0.00           H  
HETATM   44  H3  UNL     1     -11.054   2.415  -1.633  1.00  0.00           H  
HETATM   45  H4  UNL     1     -14.091   1.860   0.175  1.00  0.00           H  
HETATM   46  H5  UNL     1     -12.849   3.117   0.615  1.00  0.00           H  
HETATM   47  H6  UNL     1     -13.130   1.664   1.683  1.00  0.00           H  
HETATM   48  H7  UNL     1     -11.795  -0.107   1.432  1.00  0.00           H  
HETATM   49  H8  UNL     1     -11.224  -1.516  -0.755  1.00  0.00           H  
HETATM   50  H9  UNL     1     -10.150  -0.173  -1.201  1.00  0.00           H  
HETATM   51  H10 UNL     1     -10.057  -1.909   1.307  1.00  0.00           H  
HETATM   52  H11 UNL     1      -9.036  -2.140  -0.094  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.682  -1.644   1.435  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.059  -2.408   2.286  1.00  0.00           H  
HETATM   55  H14 UNL     1      -7.350  -0.949   3.028  1.00  0.00           H  
HETATM   56  H15 UNL     1      -7.259   0.942   1.962  1.00  0.00           H  
HETATM   57  H16 UNL     1      -9.346   1.696  -0.225  1.00  0.00           H  
HETATM   58  H17 UNL     1      -9.153   2.594   1.336  1.00  0.00           H  
HETATM   59  H18 UNL     1      -7.863   3.484  -0.508  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.769   2.857   0.794  1.00  0.00           H  
HETATM   61  H20 UNL     1      -8.620   1.683  -2.137  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.098   1.427  -3.039  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.768   0.042  -2.053  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.162   1.697   0.101  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.719   0.018  -2.553  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.634  -0.835  -2.563  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.902   1.173   0.849  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.584   0.785   1.159  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.135   2.096  -0.053  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.571  -1.155  -1.787  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.413   0.282   0.801  1.00  0.00           H  
HETATM   72  H31 UNL     1       0.573  -1.661  -1.241  1.00  0.00           H  
HETATM   73  H32 UNL     1       1.773  -0.272   1.295  1.00  0.00           H  
HETATM   74  H33 UNL     1       1.967  -3.293  -0.995  1.00  0.00           H  
HETATM   75  H34 UNL     1       3.718  -2.951  -1.377  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.426  -1.923  -2.015  1.00  0.00           H  
HETATM   77  H36 UNL     1       3.986  -0.854   1.791  1.00  0.00           H  
HETATM   78  H37 UNL     1       5.209  -2.800  -0.108  1.00  0.00           H  
HETATM   79  H38 UNL     1       6.164  -1.283   2.469  1.00  0.00           H  
HETATM   80  H39 UNL     1       8.521  -1.274   2.901  1.00  0.00           H  
HETATM   81  H40 UNL     1       8.505  -3.043   3.339  1.00  0.00           H  
HETATM   82  H41 UNL     1       9.522  -2.453   1.988  1.00  0.00           H  
HETATM   83  H42 UNL     1       8.095  -4.451   0.915  1.00  0.00           H  
HETATM   84  H43 UNL     1       6.843  -3.816  -0.153  1.00  0.00           H  
HETATM   85  H44 UNL     1       8.845  -3.815  -1.320  1.00  0.00           H  
HETATM   86  H45 UNL     1       9.757  -3.170   0.094  1.00  0.00           H  
HETATM   87  H46 UNL     1       7.658  -1.636  -1.667  1.00  0.00           H  
HETATM   88  H47 UNL     1       9.900   1.171  -1.834  1.00  0.00           H  
HETATM   89  H48 UNL     1       8.614   0.313  -2.765  1.00  0.00           H  
HETATM   90  H49 UNL     1       8.240   1.103  -1.174  1.00  0.00           H  
HETATM   91  H50 UNL     1      11.092  -1.829  -0.180  1.00  0.00           H  
HETATM   92  H51 UNL     1      11.458  -0.442  -1.176  1.00  0.00           H  
HETATM   93  H52 UNL     1      10.121  -0.095   1.556  1.00  0.00           H  
HETATM   94  H53 UNL     1      11.865  -0.031   1.283  1.00  0.00           H  
HETATM   95  H54 UNL     1      11.586   1.831  -0.390  1.00  0.00           H  
HETATM   96  H55 UNL     1      10.270   3.579  -1.122  1.00  0.00           H  
HETATM   97  H56 UNL     1       8.713   4.044  -0.360  1.00  0.00           H  
HETATM   98  H57 UNL     1      10.330   4.612   0.342  1.00  0.00           H  
HETATM   99  H58 UNL     1       8.388   1.192   1.696  1.00  0.00           H  
HETATM  100  H59 UNL     1       7.704   2.578   0.831  1.00  0.00           H  
HETATM  101  H60 UNL     1       8.505   2.880   2.403  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    4
CONECT    3   45   46   47
CONECT    4    5   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8    9    9
CONECT    8   53   54   55
CONECT    9   10   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   14
CONECT   13   61   62   63
CONECT   14   15   64
CONECT   15   16   16   65
CONECT   16   17   66
CONECT   17   18   19   19
CONECT   18   67   68   69
CONECT   19   20   70
CONECT   20   21   21   71
CONECT   21   22   72
CONECT   22   23   23   73
CONECT   23   24   25
CONECT   24   74   75   76
CONECT   25   26   26   77
CONECT   26   27   78
CONECT   27   28   28   79
CONECT   28   29   30
CONECT   29   80   81   82
CONECT   30   31   83   84
CONECT   31   32   85   86
CONECT   32   33   33   87
CONECT   33   34   35
CONECT   34   88   89   90
CONECT   35   36   91   92
CONECT   36   37   93   94
CONECT   37   38   39   95
CONECT   38   39
CONECT   39   40   41
CONECT   40   96   97   98
CONECT   41   99  100  101
END
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SMILES for HMDB0032126 (zeta-Carotene epoxide)

CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C
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INCHI for HMDB0032126 (zeta-Carotene epoxide)

InChI=1S/C40H60O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-15,18-20,22-26,29,39H,13,16-17,21,27-28,30-31H2,1-10H3/b12-11+,22-14-,23-15+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Z-Carotene epoxideGenerator
Ζ-carotene epoxideGenerator
1,2-Epoxy-1,2-dihydro-Z-caroteneHMDB
Chemical FormulaC40H60O
Average Molecular Weight556.9038
Monoisotopic Molecular Weight556.464416542
IUPAC Name3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane
Traditional Name3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane
CAS Registry Number93861-35-9
SMILES
CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C
InChI Identifier
InChI=1S/C40H60O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-15,18-20,22-26,29,39H,13,16-17,21,27-28,30-31H2,1-10H3/b12-11+,22-14-,23-15+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29-
InChI KeyWQKGZVZKMBRSEI-KSUSXTEYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquaterpenoids
Direct ParentSesquaterpenoids
Alternative Parents
Substituents
  • Sesquaterpenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.8e-12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00028 g/LALOGPS
logP9.55ALOGPS
logP11.68ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity194.41 m³·mol⁻¹ChemAxon
Polarizability73.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+242.41431661259
DarkChem[M-H]-238.95631661259
DeepCCS[M+H]+251.56930932474
DeepCCS[M-H]-249.46730932474
DeepCCS[M-2H]-282.70830932474
DeepCCS[M+Na]+257.37430932474
AllCCS[M+H]+251.932859911
AllCCS[M+H-H2O]+250.432859911
AllCCS[M+NH4]+253.332859911
AllCCS[M+Na]+253.732859911
AllCCS[M-H]-224.532859911
AllCCS[M+Na-2H]-228.132859911
AllCCS[M+HCOO]-232.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.5 minutes32390414
Predicted by Siyang on May 30, 202245.0197 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.4 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6104.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1325.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid515.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid776.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1907.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1380.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)128.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3952.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1338.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2162.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1619.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid889.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1236.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
zeta-Carotene epoxideCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C4930.9Standard polar33892256
zeta-Carotene epoxideCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C4122.3Standard non polar33892256
zeta-Carotene epoxideCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C4048.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - zeta-Carotene epoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-3400940000-f1f3c9c514da96598aac2017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 10V, Positive-QTOFsplash10-0a4i-0332190000-5a001dad4a391c1d24822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 20V, Positive-QTOFsplash10-0002-2234910000-48f1fe4503b498ccc22e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 40V, Positive-QTOFsplash10-0uy3-6454910000-6dd0ef46727a24ccf94f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 10V, Negative-QTOFsplash10-0a4i-0000090000-859a0f9dc688a429274b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 20V, Negative-QTOFsplash10-0a4i-2000090000-cbf59f1654b1d3ac14dc2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 40V, Negative-QTOFsplash10-0abi-9110270000-c7c3317b4c1bcc10f0802016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 10V, Positive-QTOFsplash10-0ap1-1043590000-c8021c16e342928c02aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 20V, Positive-QTOFsplash10-0002-1000940000-27588d81f3ef616046702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 40V, Positive-QTOFsplash10-007o-2322910000-83b9b8944703a0efc9de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 10V, Negative-QTOFsplash10-0a4i-0021090000-72a023ee4737a4b81e512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 20V, Negative-QTOFsplash10-0a4i-0133190000-13089dcb419d7de424ce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - zeta-Carotene epoxide 40V, Negative-QTOFsplash10-00vr-1403910000-9333b10aac2dcf2cf0e02021-09-23Wishart 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 IDFDB008849
KNApSAcK IDC00054359
Chemspider ID35013453
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751261
PDB IDNot Available
ChEBI ID172135
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1829891
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.