Structure Database (LMSD)
Common Name
16:3-Glc-Stigmasterol
Systematic Name
3-O-(6'-O-(7Z,10Z,13Z-hexadecatrienoyl)-β-D-glucopyranosyl)-stigmast-5,22E-dien-3β-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 16:3-Glc-Stigmasterol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PEXFWBXREYEGRM-SXBXDERSSA-N
InChi (Click to copy)
InChI=1S/C51H82O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h10-11,13-14,16-17,23-25,35-37,39-44,46-49,53-55H,8-9,12,15,18-22,26-34H2,1-7H3/b11-10-,14-13-,17-16-,24-23+/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\CC)(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2CC3=CC[C@@]4([H])[C@]5([H])CC[C@]([H])([C@@]([H])(/C=C/[C@@H](CC)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1
References
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
5
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
874.75
Topological Polar Surface Area
107.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
12.99
Molar Refractivity
238.22
Admin
Created at
-
Updated at
31st Aug 2021