Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
18:2-Glc-cholesterol
Systematic Name
3-O-(6'-O-(9Z,12Z-octadecadienoyl)-β-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010375
Formula
C51H86O7
Exact Mass
Calculate m/z
810.637355
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JALRWYVGDVPEFZ-ZAUFQGEBSA-N
InChi (Click to copy)
InChI=1S/C51H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h11-12,14-15,26,36-37,39-44,46-49,53-55H,7-10,13,16-25,27-35H2,1-6H3/b12-11-,15-14-/t37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
SMILES (Click to copy)
C1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)O2)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@]([H])(CCCC(C)C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

References

Other Databases

PubChem CID
70699289

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 5
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 880.03
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.58
Molar Refractivity 238.48

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Created at
-
Updated at
31st Aug 2021