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
552.433116
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