Structure Database (LMSD)

Common Name
Lycopene 1,2-epoxide
Systematic Name
(2S)-1,2-Epoxy-1,2-dihydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070460
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Solanum lycopersicum (#4081)
Magnoliopsida (#3398)
Proposed Mechanisms for the Formation of Synthetic and Naturally Occurring Metabolites of Lycopene in Tomato Products and Human Serum,
J. Agric. Food Chem, 1998

String Representations

InChiKey (Click to copy)
GTXHICADEVOUIY-NHNQDMECSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+/t39-/m0/s1
SMILES (Click to copy)
C(=C(/C)\CC[C@@H]1OC1(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(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
163089175
Carotenoid ID
CA00149

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 665.31
Topological Polar Surface Area 12.53
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 12.72
Molar Refractivity 186.12

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Created at
17th Nov 2021
Updated at
23rd Nov 2021