Structure Database (LMSD)
Common Name
1-(O-beta-D-glucopyranosyl)-(1,3R,27R)-octaconsanetriol
Systematic Name
1-(O-β-D-glucopyranosyl)-(1,3R,27R)-octaconsanetriol
Synonyms
3D model of 1-(O-beta-D-glucopyranosyl)-(1,3R,27R)-octaconsanetriol
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
Submitted by Henry Boumann, Netherlands
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Tolypothrix tenuis
(#457083)
Cyanophyceae
(#3028117)
Heterocyst glycolipids from nitrogen-fixing cyanobacteria other than nostocaceae,
Phytochemistry, 1998
Phytochemistry, 1998
String Representations
InChiKey (Click to copy)
NFLSAIRBIHMTCP-XHGVOVHCSA-N
InChi (Click to copy)
InChI=1S/C34H68O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28-40H,2-27H2,1H3/t28-,29-,30-,31-,32+,33-,34-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)CC[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
1
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
654.72
Topological Polar Surface Area
141.91
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
8.48
Molar Refractivity
172.78
Admin
Created at
-
Updated at
9th Apr 2021