Structure Database (LMSD)

Common Name
(2S,5R,6R)-1,16-didehydro- 2,6-cyclolycopene-5-ol
Systematic Name
(2S,5R,6R)-1,2,5,6-Tetrahydro-1,16-didehydro-2,6-cyclo-psi,psi-carotene-5-ol
Synonyms
LM ID
LMPR01070420
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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)
VCNCJIZOKAMQEY-LDXBAWLQSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(2)17-13-20-35(7)23-15-25-36(8)24-14-21-33(5)18-11-12-19-34(6)22-16-26-37(9)27-28-39-38(32(3)4)29-30-40(39,10)41/h11-12,14-19,21-28,38-39,41H,3,13,20,29-30H2,1-2,4-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,33-18+,34-19+,35-23+,36-24+,37-26+/t38-,39-,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(C)=C)CC1

Other Databases

PubChem CID
162951685
Carotenoid ID
CA00983

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 665.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.88
Molar Refractivity 185.31

Admin

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