Structure Database (LMSD)

Common Name
(2S,2'S)-Oscillol
Systematic Name
(2S,2'S)-3,4,3',4'-Tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,2,1',2'-tetrol
Synonyms
LM ID
LMPR01070444
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
FREWEFHGNSZGSU-WICQBGSZSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1
SMILES (Click to copy)
C(/C=C(\C)/C=C/[C@H](O)C(C)(O)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@H](O)C(C)(O)C

Other Databases

KEGG ID
C16274
CHEBI ID
80412
PubChem CID
23724689
Carotenoid ID
CA01092

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 701.40
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 9.97
Molar Refractivity 193.18

Admin

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