Structure Database (LMSD)

Common Name
Methyl apo-8'-lycopenoate
Systematic Name
Methyl 8'-apo-psi-caroten-8'-oate
Synonyms
LM ID
LMPR01071060
Formula
C31H42O2
Exact Mass
Calculate m/z
446.318481
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bixa orellana (#66672)
Magnoliopsida (#3398)
Isolation and Identification of New Apocarotenoids from Annatto (Bixa orellana) Seeds,
J Agric Food Chem, 1997

String Representations

InChiKey (Click to copy)
JJVFBFRZNDECHL-ZRSCZNPVSA-N
InChi (Click to copy)
InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3/b10-9+,19-12+,22-13+,23-14+,26-16+,27-17+,28-20+,29-21+,30-24+
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(=O)OC

Other Databases

PubChem CID
13940476
Carotenoid ID
CA00791

Calculated Physicochemical Properties

Heavy Atoms 33
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 533.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 8.86
Molar Refractivity 146.03

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Created at
31st Mar 2025
Updated at
31st Mar 2025