Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
22:3-Glc-cholesterol
Systematic Name
3-O-(6'-O-(13Z,16Z,19Z-docosatrienoyl)-β-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010382
Formula
C55H92O7
Exact Mass
Calculate m/z
864.684305
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)
ASYWENANEAHDCX-ZSZIIGJNSA-N
InChi (Click to copy)
InChI=1S/C55H92O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-49(56)60-39-48-50(57)51(58)52(59)53(62-48)61-43-34-36-54(5)42(38-43)30-31-44-46-33-32-45(41(4)28-26-27-40(2)3)55(46,6)37-35-47(44)54/h8-9,11-12,14-15,30,40-41,43-48,50-53,57-59H,7,10,13,16-29,31-39H2,1-6H3/b9-8-,12-11-,15-14-/t41-,43+,44+,45-,46+,47+,48-,50-,51+,52-,53-,54+,55-/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)(CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

PubChem CID
70699296

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 5
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 946.59
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 14.92
Molar Refractivity 256.85

Admin

Created at
-
Updated at
31st Aug 2021