Structure Database (LMSD)

Common Name
(2S,5S,6R)-2,6-cyclolycopene-1-methoxy-5-ol
Systematic Name
(2S,5S,6R)-1,2,5,6-Tetrahydro-2,6-cyclo-1-methoxy-psi,psi-carotene-5-ol
Synonyms
LM ID
LMPR01070439
Formula
C41H60O2
Exact Mass
Calculate m/z
584.459331
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)
Oxygenated lycopene and dehydrated lutein in tomato puree.,
Biosci Biotechnol Biochem, 2003
Pubmed ID: 14730145

String Representations

InChiKey (Click to copy)
RRKGUCMFKYLBQP-WTGRNGLDSA-N
InChi (Click to copy)
InChI=1S/C41H60O2/c1-32(2)18-14-21-35(5)24-16-26-36(6)25-15-22-33(3)19-12-13-20-34(4)23-17-27-37(7)28-29-39-38(40(8,9)43-11)30-31-41(39,10)42/h12-13,15-20,22-29,38-39,42H,14,21,30-31H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,29-28+,33-19+,34-20+,35-24+,36-25+,37-27+/t38-,39+,41-/m0/s1
SMILES (Click to copy)
[C@@]1(O)(C)[C@H](/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)[C@@H](C(OC)(C)C)CC1

Other Databases

PubChem CID
12986463
Carotenoid ID
CA00984

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 694.04
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 12.02
Molar Refractivity 192.10

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021