Structure Database (LMSD)

Common Name
halosterol A
Systematic Name
(22R)-22-hydroxystigmast-4-en-3-one
Synonyms
  • (22R,24R)-24-ethyl-3-oxo-cholest-4-ene-22-ol
LM ID
LMST01040256
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
LXRLKMAYPPIRJM-GACZPLPESA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1
SMILES (Click to copy)
C(C)(C)[C@H](CC)C[C@@H](O)[C@@H](C)[C@]1([H])[C@@]2([C@]([H])([C@@]3([H])[C@]([C@@]4(C(CC3)=CC(CC4)=O)C)([H])CC2)CC1)C

Other Databases

CHEBI ID
65998
PubChem CID
11560992

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 129.12

Admin

Created at
-
Updated at
-