Structure Database (LMSD)
Common Name
Neurosporaxanthin beta-D-glucopyranoside
Systematic Name
Synonyms
3D model of Neurosporaxanthin beta-D-glucopyranoside
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
String Representations
InChiKey (Click to copy)
YSGAYBLYIWOPCW-JMMITHPASA-N
InChi (Click to copy)
InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37+,38-,40+/m1/s1
SMILES (Click to copy)
C1(=C(C)CCCC1(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[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=O)\C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
2
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
722.99
Topological Polar Surface Area
118.52
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
9.09
Molar Refractivity
197.73
Admin
Created at
-
Updated at
13th Sep 2021