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

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 Online Resources

No spectra information available

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

Back