Structure Database (LMSD)
Common Name
Demethylspheroidene glucoside
Systematic Name
1-Glucosyloxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Demethylspheroidene glucoside
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
Curated from
NCBI taxonomy class
Reference
unidentified
(#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/
String Representations
InChiKey (Click to copy)
XFZVFJBUSCMSAZ-XFRABBDPSA-N
InChi (Click to copy)
InChI=1S/C46H68O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-15,17-21,23-27,29-31,41-45,47-50H,13,16,22,28,32-33H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
SMILES (Click to copy)
C(=C(/C)\C=C\CC(C)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
1
Aromatic Rings
Rotatable Bonds
20
Van der Waals Molecular Volume
813.06
Topological Polar Surface Area
101.45
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
11.96
Molar Refractivity
223.25
Admin
Created at
17th Nov 2021
Updated at
22nd Nov 2021