Structure Database (LMSD)

Common Name
Myxol 2'-O-methyl-methylpentoside
Systematic Name
(3R,2'S)-2'-(Methyl-5-methylpentosyloxy)-3',4'-didehydro-1',2'-dihydro-β,psi-carotene-3,1'-diol
Synonyms
LM ID
LMPR01070545
Formula
C47H68O7
Exact Mass
Calculate m/z
744.496505
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
Oscillatoria limosa (#153188)
Cyanophyceae (#3028117)
The carotenoids of blue-green algae,
Phytochemistry, 1971

String Representations

InChiKey (Click to copy)
KGVVZROPTQETMM-RTVHASRGSA-N
InChi (Click to copy)
InChI=1S/C47H68O7/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(48)31-45(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-41(46(9,10)51)53-44-42(49)43(50)47(11,54-44)32-52-12/h13-29,39,41-44,48-51H,30-32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,33-18+,34-19+,35-22+,36-24+,37-25+/t39-,41+,42?,43?,44?,47?/m1/s1
SMILES (Click to copy)
C1C(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)/C=C/[C@H](OC2C(C(O)C(C)(COC)O2)O)C(C)(O)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
163053801
Carotenoid ID
CA00242

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 2
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 826.79
Topological Polar Surface Area 110.68
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 11.48
Molar Refractivity 227.76

Admin

Created at
17th Nov 2021
Updated at
26th Nov 2021