Mutatochrome
precursor
Showing entry for Mutatochrome
Identification
- PhytoHub ID
- PHUB000365
- Name
- Mutatochrome
- Systematic Name
- Not Available
- Synonyms
- carotene 5,8-epoxide (beta-)
- CAS Number
- Not Available
- Average Mass
- 552.887
- Monoisotopic Mass
- 552.433116423
- Chemical Formula
- C40H56O
- IUPAC Name
- 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran
- InChI Key
- GFPJSSAOISEBQL-FZKBJVJCSA-N
- InChI Identifier
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
- SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1
- Structure
Structure for Mutatochrome
Calculated Properties
- Solubility (ALOGPS)
- 3.22e-04 g/l
- LogS (ALOGPS)
- -6.24
- LogP (ALOGPS)
- 9.72
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 9
- Polar Surface Area
- 9.23
- Refractivity
- 190.21830000000003
- Polarizability
- 71.90296128024463
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.272741089576406
- 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
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Papaya | Fruit, Tropical fruits | Publications | Show | |
| Sweet orange | Fruit, Citrus | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | 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