precursor

Showing entry for Anhydrolutein I

Identification

PhytoHub ID
PHUB000461
Name
Anhydrolutein I
Systematic Name
(3R,6'R)-3',4'-Didehydro-beta,gamma-caroten-3-ol
Synonyms
Not Available
CAS Number
92760-20-8
Average Mass
550.871
Monoisotopic Mass
550.417466359
Chemical Formula
C40H54O
IUPAC Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
InChI Key
UIUSQYGQZRBKCC-AJGOZXJMSA-N
InChI Identifier
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37-/m1/s1
SMILES
C\C(\C=C\C=C(/C)\C=C\[C@@H]1C(=C)C=CCC1(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)
5.77e-04 g/l
LogS (ALOGPS)
-5.98
LogP (ALOGPS)
8.96
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
20.23
Refractivity
193.59200000000004
Polarizability
71.88996466046768
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.089784856860705
pKa (strongest acidic)
18.907213404525137
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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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