precursor

Showing entry for Zeaxanthin (meso)

Identification

PhytoHub ID
PHUB000462
Name
Zeaxanthin (meso)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
568.886
Monoisotopic Mass
568.428031043
Chemical Formula
C40H56O2
IUPAC Name
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-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
JKQXZKUSFCKOGQ-YOPUJPICSA-N
InChI Identifier
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(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)
6.49e-04 g/l
LogS (ALOGPS)
-5.94
LogP (ALOGPS)
8.30
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
10
Polar Surface Area
40.46
Refractivity
194.95080000000007
Polarizability
73.62508361380584
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.7887548611967237
pKa (strongest acidic)
18.907213404525137
Number of Rings
2
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

Record IDSourceDescriptionView
CA000115MassBankEI-EBEB Spectrum - -, unspecifiedView Spectra

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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