Structure Database (LMSD)

Common Name
20:1-Glc-Sitosterol
Systematic Name
3-O-(6'-O-(11Z-eicosenoyl)-β-D-glucopyranosyl)-stigmast-5-en-3β-ol
Synonyms
LM ID
LMST01040220
Formula
C55H96O7
Exact Mass
Calculate m/z
868.715605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
QSRIRQLQFJPCQG-CMMIXMRISA-N
InChi (Click to copy)
InChI=1S/C55H96O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(56)60-38-48-50(57)51(58)52(59)53(62-48)61-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h16-17,29,39-41,43-48,50-53,57-59H,8-15,18-28,30-38H2,1-7H3/b17-16-/t40-,41-,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])(CC[C@@H](CC)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)(CCCCCCCCC/C=C\CCCCCCCC)=O

Other Databases

PubChem CID
70699371

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 5
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 951.87
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 15.22
Molar Refractivity 256.97

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Created at
-
Updated at
31st Aug 2021