Structure Database (LMSD)
Systematic Name
(22E,24R)-5α,6α-epoxy3β,7α,14β-trihydroxy-ergosta-8,22,dien-15-one
Synonyms
LM ID
LMST01031185
Formula
Exact Mass
Calculate m/z
458.303225
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
REHUITFAGUCWCE-NYQRUVNGSA-N
InChi (Click to copy)
InChI=1S/C28H42O5/c1-15(2)16(3)7-8-17(4)20-13-21(30)28(32)22-19(10-12-26(20,28)6)25(5)11-9-18(29)14-27(25)24(33-27)23(22)31/h7-8,15-18,20,23-24,29,31-32H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,20+,23-,24-,25+,26+,27-,28-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]23O[C@H]2[C@@H](O)C2[C@@]4(O)C(=O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CCC=2[C@@]13C
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
467.19
Topological Polar Surface Area
90.29
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.38
Molar Refractivity
128.87
Admin
Created at
17th Jun 2021
Updated at
17th Jun 2021