Structure Database (LMSD)

Common Name
Sitostanyl-22:0
Systematic Name
Stigmast-3β-yl-docosanoate
Synonyms
LM ID
LMST01020105
Formula
C51H94O2
Exact Mass
Calculate m/z
738.72538
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
An approach based on ultrahigh performance liquid chromatography-atmospheric pressure chemical ionization-mass spectrometry allowing the quantification of both individual phytosteryl and phytostanyl fatty acid esters in complex mixtures.,
J Chromatogr A, 2016
Pubmed ID: 26718186

String Representations

InChiKey (Click to copy)
BBYFITFJULUBHE-UICBENTLSA-N
InChi (Click to copy)
InChI=1S/C51H94O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h40-48H,8-39H2,1-7H3/t41-,42-,43+,44+,45+,46-,47+,48+,50+,51-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](OC(CCCCCCCCCCCCCCCCCCCCC)=O)C1

Other Databases

PubChem CID
69187615

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 4
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 856.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 16.76
Molar Refractivity 230.64

Admin

Created at
-
Updated at
-