PhytoHub: Showing entry for Lactucaxanthin

Lactucaxanthin

Identification

PhytoHub ID

PHUB000360

Name

Lactucaxanthin

Synonyms

Not Available

CAS Number

Not Available

Average Mass

568.886

Monoisotopic Mass

568.428031043

Chemical Formula

C₄₀H₅₆O₂

IUPAC Name

lactucaxanthin

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

MOL SDF PDB SMILES InChI

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: 195.17600000000002
Polarizability: 74.12503091254848
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -1.0905350828740774
pKa (strongest acidic): 18.21727233987641

External Links

ChEBI: 6357
PubChem: 5281242
Chemistry Dashboard: DTXSID80415092
MetaboLights: MTBLC6357
FooDB (Compounds): FDB001534

Taxonomy

Family: Terpenoids
Class: Carotenoids
Sub-class: Not Available

Spectra

No spectra information available

Food Sources

	Name	Group
	Lettuce	Vegetables, Leaf vegetables	Publications	Show

Metabolism

No metabolism information available

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Showing entry for Lactucaxanthin