Structure Database (LMSD)

HO H H H H H
Common Name
Sipalosterol
Systematic Name
23-ethyl-24,26-dimethylcholest-5,24(28)-dien-3β-ol
Synonyms
  • 23-ethyl-26-methyl-24-methylene-cholest-5-en-3beta-ol
LM ID
LMST01031056
Formula
C31H52O
Exact Mass
Calculate m/z
440.401815
Sum Composition
ST 31:2;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)
XRLIJRWJZTXDCV-ZDEFQHOLSA-N
InChi (Click to copy)
InChI=1S/C31H52O/c1-8-20(3)22(5)23(9-2)18-21(4)27-12-13-28-26-11-10-24-19-25(32)14-16-30(24,6)29(26)15-17-31(27,28)7/h10,20-21,23,25-29,32H,5,8-9,11-19H2,1-4,6-7H3/t20?,21-,23?,25+,26+,27-,28+,29+,30+,31-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(CC)C(=C)C(C)CC)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia (#51814)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
173010
PubChem CID
52931363

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 498.93
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.87
Molar Refractivity 137.87

Admin

Created at
-
Updated at
-