Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
16:1-Glc-Cholesterol
Systematic Name
3-O-(6'-O-(7Z-hexadecenoyl)-β-D-glucopyranosyl)-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010371
Formula
C49H84O7
Exact Mass
Calculate m/z
784.621705
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)
WNSSCKAEMWSMEG-QNKWQZDPSA-N
InChi (Click to copy)
InChI=1S/C49H84O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h14-15,24,34-35,37-42,44-47,51-53H,7-13,16-23,25-33H2,1-6H3/b15-14-/t35-,37+,38+,39-,40+,41+,42-,44-,45+,46-,47-,48+,49-/m1/s1
SMILES (Click to copy)
C(CCCCC/C=C\CCCCCCCC)(=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])(CCCC(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1

References

Other Databases

PubChem CID
70699285

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 5
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 848.07
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.02
Molar Refractivity 229.34

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Created at
-
Updated at
31st Aug 2021