Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
18:1-Glc-Campesterol
Systematic Name
3-O-(6'-O-(9Z-octadecenoyl)-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
LM ID
LMST01031134
Formula
C52H90O7
Exact Mass
Calculate m/z
826.668655
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
SZVZHAIFWPRDNE-GGYDOACWSA-N
InChi (Click to copy)
InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2,1-7H3/b16-15-/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1
SMILES (Click to copy)
O(C[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](C)C(C)C)C)[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)O1)C(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

PubChem CID
70699342

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 5
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 899.97
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 14.05
Molar Refractivity 243.12

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Created at
-
Updated at
30th Aug 2021