Structure Database (LMSD)

O H H O O H H H O HO HO HO
Common Name
20:1-Glc-Campesterol
Systematic Name
3-O-(6'-O-(11Z-eicosenoyl)-β-D-glucopyranosyl)-campest-5-en-3β-ol
Synonyms
LM ID
LMST01031137
Formula
C54H94O7
Exact Mass
Calculate m/z
854.699955
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)
VJAYBQRRBUWOGN-XRAWQBCZSA-N
InChi (Click to copy)
InChI=1S/C54H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-48(55)59-37-47-49(56)50(57)51(58)52(61-47)60-42-32-34-53(6)41(36-42)28-29-43-45-31-30-44(54(45,7)35-33-46(43)53)40(5)27-26-39(4)38(2)3/h15-16,28,38-40,42-47,49-52,56-58H,8-14,17-27,29-37H2,1-7H3/b16-15-/t39-,40-,42+,43+,44-,45+,46+,47-,49-,50+,51-,52-,53+,54-/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(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

PubChem CID
70699345

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 5
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 934.57
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 14.83
Molar Refractivity 252.35

Admin

Created at
-
Updated at
30th Aug 2021