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Showing NP-Card for zeta-Carotene epoxide (NP0047372)

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Record Information
Version2.0
Created at2022-03-17 20:39:07 UTC
Updated at2022-03-17 20:39:07 UTC
NP-MRD IDNP0047372
Secondary Accession NumbersNone
Natural Product 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. Zeta-Carotene epoxide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, zeta-Carotene epoxide has been detected, but not quantified in, garden tomato. This could make zeta-carotene epoxide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047372 (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
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -10.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3651   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941  -15.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -8.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -13.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085  -11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
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 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
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 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33 19  2  0  0  0  0
 33 22  1  0  0  0  0
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 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
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 35 24  2  0  0  0  0
 36  6  1  0  0  0  0
 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
 38 30  1  0  0  0  0
 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
Download

3D MOL for NP0047372 (zeta-Carotene epoxide)

Download
3D SDF for NP0047372 (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
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -10.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3651   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941  -15.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -8.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796  -13.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085  -11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -9.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -6.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.6507   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 17  1  0  0  0  0
 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33 19  2  0  0  0  0
 33 22  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36  6  1  0  0  0  0
 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
 37 28  1  0  0  0  0
 38  8  1  0  0  0  0
 38 29  2  0  0  0  0
 38 30  1  0  0  0  0
 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>
NP0047372

> <DATABASE_NAME>
NP-MRD

> <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 NP0047372 (zeta-Carotene epoxide)
Download
PDB for NP0047372 (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 NP0047372 (zeta-Carotene epoxide)
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SMILES for NP0047372 (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 NP0047372 (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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Synonyms
ValueSource
Z-Carotene epoxideGenerator
Ζ-carotene epoxideGenerator
1,2-Epoxy-1,2-dihydro-Z-caroteneHMDB
Chemical FormulaC40H60O
Average Mass556.9038 Da
Monoisotopic Mass556.46442 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0032126  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008849  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751261  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References