Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
16:3-Glc-Sitosterol
Systematic Name
3-O-(6'-O-(7Z,10Z,13Z-hexadecatrienoyl)-β-D-glucopyranosyl)-stigmast-5-en-3β-ol
Synonyms
LM ID
LMST01040216
Formula
C51H84O7
Exact Mass
Calculate m/z
808.621705
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)
HPSIPZWPAAUBJM-YSCIRNDBSA-N
InChi (Click to copy)
InChI=1S/C51H84O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h10-11,13-14,16-17,25,35-37,39-44,46-49,53-55H,8-9,12,15,18-24,26-34H2,1-7H3/b11-10-,14-13-,17-16-/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
SMILES (Click to copy)
C(CCCCC/C=C\C/C=C\C/C=C\CC)(=O)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

References

Other Databases

PubChem CID
70699367

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 5
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 877.39
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.21
Molar Refractivity 238.32

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Created at
-
Updated at
31st Aug 2021