Structure Database (LMSD)

H O H O O HO HO HO O H H H
Common Name
22:1-Glc-Sitosterol
Systematic Name
3-O-(6'-O-(13Z-docosenoyl)-β-D-glucopyranosyl)-stigmast-5-en-3β-ol
Synonyms
LM ID
LMST01040223
Formula
C57H100O7
Exact Mass
Calculate m/z
896.746905
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
NLDJDDXLBKWWMS-VZTPQESXSA-N
InChi (Click to copy)
InChI=1S/C57H100O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(58)62-40-50-52(59)53(60)54(61)55(64-50)63-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h16-17,31,41-43,45-50,52-55,59-61H,8-15,18-30,32-40H2,1-7H3/b17-16-/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53+,54-,55-,56+,57-/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])(CC[C@@H](CC)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)(CCCCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

PubChem CID
70699374

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 5
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 986.47
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 16.00
Molar Refractivity 266.21

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Created at
-
Updated at
31st Aug 2021