LIPID MAPS

Structure Database (LMSD)

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Common Name

Methyl apo-6'-lycopenoate

Systematic Name

Methyl 6'-apo-psi-caroten-6'-oate

Synonyms

LM ID

LMPR01071056

Formula

C₃₃H₄₄O₂

Exact Mass

Calculate m/z

472.334131

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Comments

Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Bixa orellana (#66672)

Magnoliopsida (#3398)

Isolation of methyl 9′Z-apo-6′-lycopenoate from Bixa orellana,
Phytochemistry, 1996

DOI: 10.1016/0031-9422(95)00784-9

String Representations

InChiKey (Click to copy)

SLFLEAITCHGGJK-VCZKBJCCSA-N

InChi (Click to copy)

InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+

SMILES (Click to copy)

C(/C=C(\C)/CC/C=C(\C)/C)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(OC)=O

Other Databases

CHEBI ID

176157

PubChem CID

15285539

Carotenoid ID

CA00793

Calculated Physicochemical Properties

Heavy Atoms 35

Rings

Aromatic Rings

Rotatable Bonds 14

Van der Waals Molecular Volume 565.36

Topological Polar Surface Area 26.30

Hydrogen Bond Donors

Hydrogen Bond Acceptors 2

logP 9.42

Molar Refractivity 155.17

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Created at

28th Mar 2025

Updated at