Structure Database (LMSD)

Common Name
Oscillol 2,2'-di-(O-methylmethylpentoside)
Systematic Name
2,2'-Di-(methyl-5-methylpentosyloxy)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01070459
Formula
C54H80O16
Exact Mass
Calculate m/z
984.54464
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
Oscillatoria limosa (#153188)
Cyanophyceae (#3028117)
The carotenoids of blue-green algae,
Phytochemistry, 1971

String Representations

InChiKey (Click to copy)
FYRKXPCNKQDFFH-LLJNUQNOSA-N
InChi (Click to copy)
InChI=1S/C54H80O16/c1-35(19-13-21-37(3)23-15-25-39(5)27-29-43(53(7,8)63)65-33-67-51-49(61)47(59)45(57)41(31-55)69-51)17-11-12-18-36(2)20-14-22-38(4)24-16-26-40(6)28-30-44(54(9,10)64)66-34-68-52-50(62)48(60)46(58)42(32-56)70-52/h11-30,41-52,55-64H,31-34H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,35-17+,36-18+,37-21+,38-22+,39-25+,40-26+/t41-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/C=C/[C@@H](OCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)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](OCO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C(C)(O)C

Other Databases

PubChem CID
162939575
Carotenoid ID
CA00145

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings
Rotatable Bonds 26
Van der Waals Molecular Volume 1024.36
Topological Polar Surface Area 261.82
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 9.00
Molar Refractivity 276.45

Admin

Created at
17th Nov 2021
Updated at
23rd Nov 2021