Rubixanthin
precursor
Showing entry for Rubixanthin
Identification
- PhytoHub ID
- PHUB000368
- Name
- Rubixanthin
- Systematic Name
- Not Available
- Synonyms
- carotene (3-hydroxy-gamma-)
- CAS Number
- Not Available
- Average Mass
- 552.887
- Monoisotopic Mass
- 552.433116423
- Chemical Formula
- C40H56O
- IUPAC Name
- (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
- InChI Key
- ABTRFGSPYXCGMR-AXXBKCDFSA-N
- InChI Identifier
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
- SMILES
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
- Structure
Structure for Rubixanthin
Calculated Properties
- Solubility (ALOGPS)
- 5.23e-04 g/l
- LogS (ALOGPS)
- -6.02
- LogP (ALOGPS)
- 8.92
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 13
- Polar Surface Area
- 20.23
- Refractivity
- 196.37840000000008
- Polarizability
- 73.64755562145879
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.089784856860705
- pKa (strongest acidic)
- 18.907213404525137
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | |||
|---|---|---|---|---|
| Mandarin orange (Clementine, Tangerine) | 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