Structure Database (LMSD)

Common Name
Phytoene epoxide
Systematic Name
1,2-Epoxy-1,2,7,8,11,12,7',8',11',12'-decahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070464
Formula
C40H64O
Exact Mass
Calculate m/z
560.495715
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
Solanum lycopersicum (#4081)
Magnoliopsida (#3398)
Carotene epoxides of Lycopersicon esculentum,
Phytochemistry, 1973

String Representations

InChiKey (Click to copy)
BCPVRLMAESAYCE-PTJVDYMASA-N
InChi (Click to copy)
InChI=1S/C40H64O/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/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
SMILES (Click to copy)
C(=C(/C)\CCC1OC1(C)C)/CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Other Databases

PubChem CID
54758636
Carotenoid ID
CA00148

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 675.87
Topological Polar Surface Area 12.53
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 13.62
Molar Refractivity 186.49

Admin

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