Structure Database (LMSD)

H H HO H H
Common Name
4alpha,14alpha,23S-trimethyl-sitosterol
Systematic Name
4α,14α,23S-trimethyl-stigmast-5-en-3β-ol
Synonyms
LM ID
LMST01040276
Formula
C32H56O
Exact Mass
Calculate m/z
456.433115
Sum Composition
ST 32:1;O
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)
ZYVAMJVJKUACRH-LPJIZJEVSA-N
InChi (Click to copy)
InChI=1S/C32H56O/c1-10-24(20(2)3)21(4)19-22(5)25-13-17-32(9)28-12-11-26-23(6)29(33)15-16-30(26,7)27(28)14-18-31(25,32)8/h11,20-25,27-29,33H,10,12-19H2,1-9H3/t21-,22+,23-,24-,25+,27-,28+,29-,30-,31+,32-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@H](C)[C@@H](CC)C(C)C)CC[C@@]4(C)[C@]3([H])CC=C2[C@H](C)[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhizophora mucronata (#61149)
Magnoliopsida (#3398)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

PubChem CID
171119071

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 518.87
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 9.19
Molar Refractivity 142.44

Admin

Created at
13th May 2021
Updated at
13th May 2021