precursor

Showing entry for Lactucaxanthin

Identification

PhytoHub ID
PHUB000360
Name
Lactucaxanthin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
568.886
Monoisotopic Mass
568.428031043
Chemical Formula
C40H56O2
IUPAC Name
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
InChI Key
BIPAHAFBQLWRMC-SUOWZELTSA-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/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1
SMILES
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.14e-04 g/l
LogS (ALOGPS)
-5.84
LogP (ALOGPS)
8.31
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
10
Polar Surface Area
40.46
Refractivity
195.17600000000007
Polarizability
73.30347192782571
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.0905350828740774
pKa (strongest acidic)
18.21727233987641
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
LettuceVegetables, Leaf vegetables PublicationsShow

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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