Identification

PhytoHub ID
PHUB000348
Name
Carotene 5,6-epoxide (beta-)
Systematic Name
Not Available
Synonyms
  • 5,6-Epoxy-beta-carotene
CAS Number
Not Available
Average Mass
552.887
Monoisotopic Mass
552.433116423
Chemical Formula
C40H56O
IUPAC Name
2,2,6-trimethyl-1-[(1E,3Z,7Z,11Z,13E,15Z)-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]heptane
InChI Key
RVCRIPILOFSMFG-KPAHKPAYNA-N
InChI Identifier
InChI=1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17-,32-18-,33-21-,34-22-
SMILES
[H]C(=C([H])C(\[H])=C(\C)C([H])=C([H])C(\[H])=C(\C)/C(/[H])=C(\[H])C12OC1(C)CCCC2(C)C)C(\[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)C([H])=C([H])C1=C(C)CCCC1(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
2.46e-04 g/l
LogS (ALOGPS)
-6.35
LogP (ALOGPS)
9.83
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
10
Polar Surface Area
12.53
Refractivity
190.34349999999998
Polarizability
71.56149298743135
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.2822405371219325
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
MangoFruit, Tropical fruits PublicationsShow
PapayaFruit, Tropical fruits PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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