Structure Database (LMSD)

Common Name
(2R,5R,6R)-2,6-cyclolycopene-1,5-diol
Systematic Name
(2R,5R,6R)-2,6-cyclolycopene-psi,psi-carotene-1,5-diol
Synonyms
LM ID
LMPR01070432
Formula
C40H58O2
Exact Mass
Calculate m/z
570.44368
Status
Active
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)
VDFVQEJGOSCZNZ-VGMDOORASA-N
InChi (Click to copy)
InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t37-,38-,40-/m1/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(O)(C)C)CC1

Other Databases

PubChem CID
11146214
Carotenoid ID
CA01056

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 676.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.37
Molar Refractivity 187.31

Admin

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