Structure Database (LMSD)

H H HO H H H H
Common Name
Ergostanol
Systematic Name
5α-ergostan-3β-ol
Synonyms
LM ID
LMST01030102
Formula
C28H50O
Exact Mass
Calculate m/z
402.386165
Sum Composition
ST 28:0;O
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)
ARYTXMNEANMLMU-OZEQXKMUSA-N
InChi (Click to copy)
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID
172988
LIPIDBANK ID
SST9085
PubChem CID
5283641

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 452.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.00
Molar Refractivity 124.14

Admin

Created at
-
Updated at
-