Structure Database (LMSD)

Common Name
20:3-Glc-cholesterol
Systematic Name
3-O-(6'-O-(11Z,14Z,17Z-eicosatrienoyl)-β-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010379
Formula
C53H88O7
Exact Mass
Calculate m/z
836.653005
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
LXSBBLIERRVBAO-XWALQHOTSA-N
InChi (Click to copy)
InChI=1S/C53H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h8-9,11-12,14-15,28,38-39,41-46,48-51,55-57H,7,10,13,16-27,29-37H2,1-6H3/b9-8-,12-11-,15-14-/t39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1
SMILES (Click to copy)
C(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])(CCCC(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O

Other Databases

PubChem CID
70699293

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 5
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 911.99
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 14.14
Molar Refractivity 247.62

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Created at
-
Updated at
31st Aug 2021