Structure Database (LMSD)
Common Name
Thiothece-484
Systematic Name
Methyl 1'-methoxy-4'-oxo-1',2'-dihydro-chi,psi-caroten-16 (or 17 or 18)-oate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Thiothece-484
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
String Representations
InChiKey (Click to copy)
BMUXIZRXKLVBBN-MQHHHOMYSA-N
InChi (Click to copy)
InChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+
SMILES (Click to copy)
C1(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(=O)CCC(C)(OC)C)=CC=C1C(=O)OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
1
Aromatic Rings
1
Rotatable Bonds
17
Van der Waals Molecular Volume
707.46
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors
4
logP
11.12
Molar Refractivity
197.48
Admin
Created at
17th Nov 2021
Updated at
1st Dec 2021