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
Exact Mass
Calculate m/z
600.41786
Status
Curated

Classification

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
CHEBI ID
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
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

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