precursor

Showing entry for Anhydrolutein I

Identification

PhytoHub ID
PHUB000461
Name
Anhydrolutein I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source 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

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