Carotene 5,6-epoxide (beta-)
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
- 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-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
Structure for Carotene 5,6-epoxide (beta-)
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
External Links
- ChEBI
- 27793
- PubChem
- 5281231
- MetaboLights
- MTBLC27793
- FooDB (Compounds)
- FDB001533
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Mango | Fruit, Tropical fruits | Publications | Show | |
| Papaya | Fruit, Tropical fruits | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show |
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