Structure Database (LMSD)

Common Name
(20S,24S)-24-ethylthornasterol
Systematic Name
3β,6α,20S-trihydroxy-5α-stigmast-9(11)-en-23-one
Synonyms
  • 23-oxo-24S-ethyl-5alpha-cholest-9(11)-en-3beta,6alpha,20S-triol
LM ID
LMST01040175
Formula
C29H48O4
Exact Mass
Calculate m/z
460.35526
Sum Composition
ST 29:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XNQNXOGLSLUYAX-BGHDTONKSA-N
InChi (Click to copy)
InChI=1S/C29H48O4/c1-7-19(17(2)3)25(32)16-29(6,33)26-9-8-21-20-15-24(31)23-14-18(30)10-12-27(23,4)22(20)11-13-28(21,26)5/h11,17-21,23-24,26,30-31,33H,7-10,12-16H2,1-6H3/t18-,19-,20-,21-,23+,24-,26-,27+,28-,29-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@](O)(C)CC(=O)[C@@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Patiria pectinifera (#7594)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
187994
PubChem CID
14077801

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 490.70
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.15
Molar Refractivity 132.99

Admin

Created at
-
Updated at
27th May 2021