NP-MRD: Showing NP-Card for 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene (NP0045472)

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Record Information

Version

2.0

Created at

2022-03-17 19:20:33 UTC

Updated at

2022-03-17 19:20:33 UTC

NP-MRD ID

NP0045472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene

Description

1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene has been detected, but not quantified in, garden tomato. This could make 1,2-epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061304532D          

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M  END

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 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  1
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
M  END


  Mrv0541 05061304532D          

 41 41  0  0  0  0            999 V2000
  -17.9289   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2145   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9263  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3566   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9276   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -8.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -9.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3553   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4987   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3553   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7842   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4987   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0698   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2132   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -8.1099    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  1  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  1  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>
NP0045472

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O/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/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+

> <INCHI_KEY>
DAYCXLCMSBTHAA-RVWKVOMOSA-N

> <FORMULA>
C40H64O

> <MOLECULAR_WEIGHT>
560.9356

> <EXACT_MASS>
560.49571667

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
74.70509262399838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
12.444441032333332

> <ALOGPS_LOGS>
-6.58

> <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>
192.44369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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     -33.467  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -32.134  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.797 -10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.796 -18.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.799  -5.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.132 -10.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.461 -18.782   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.126 -18.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.862 -15.945   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.682 -17.989   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.463 -14.162   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.129 -14.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -29.466  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.464 -11.852   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.128 -17.242   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.132  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.794 -17.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -30.800  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.463 -12.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.129 -16.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.133  -8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.131 -12.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.462 -16.472   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -25.465  -8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.464 -10.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.795 -16.472   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.798  -8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.127 -16.472   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.460 -16.472   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.793 -16.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.459 -17.242   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -32.134  -7.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.797 -11.852   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.796 -17.242   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -26.799  -7.232   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.798  -9.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.461 -17.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.126 -17.242   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.125 -16.472   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.415 -16.472   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.645 -15.138   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

View in JSmol

Synonyms

Value	Source
1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-y,y-carotene	HMDB

Chemical Formula

C₄₀H₆₄O

Average Mass

560.9356 Da

Monoisotopic Mass

560.49572 Da

IUPAC Name

3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaen-1-yl]-2,2-dimethyloxirane

Traditional Name

3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaen-1-yl]-2,2-dimethyloxirane

CAS Registry Number

51599-11-2

SMILES

CC(C)CCC\C(C)=C\CC\C(C)=C\C=C/C(/C)=C\C=C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C

InChI Identifier

InChI=1S/C40H64O/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/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+

InChI Key

DAYCXLCMSBTHAA-RVWKVOMOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum lycopersicum	FooDB	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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.28	ALOGPS
logP	12.44	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	192.44 m³·mol⁻¹	ChemAxon
Polarizability	74.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029854

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001075

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene (NP0045472)

MOL for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

3D MOL for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

3D SDF for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

3D-SDF for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

PDB for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

3D PDB for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

SMILES for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

INCHI for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

Structure for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)

3D Structure for NP0045472 (1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene)