precursor

Showing entry for Carotene 5,6-epoxide (beta-)

Identification

PhytoHub ID
PHUB000348
Name
Carotene 5,6-epoxide (beta-)
Systematic Name
Not Available
Synonyms
  • 5,6-Epoxy-beta-carotene
CAS Number
1923-89-3
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-KPAHKPAYSA-N
InChI Identifier
InChI=1S/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
Similar Structures

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 Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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