Structure Database (LMSD)

Common Name
Lycopene 5,6-epoxide
Systematic Name
5,6-Epoxy-5,6-dihydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070461
Formula
C40H56O
Exact Mass
Calculate m/z
552.433116
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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
Cladonia (#5199)
Lecanoromycetes (#147547)
Investigations on carotenoids in fungi. VI. Representatives of the Helvellaceae and Morchellaceae
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)
KAOPTJGOSUTKJR-RGZXCSNFSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+
SMILES (Click to copy)
C1(OC1(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/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
15834788
Carotenoid ID
CA00150

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