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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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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