Structure Database (LMSD)

Common Name
Sitostanyl-20:0
Systematic Name
Stigmast-3β-yl-eicosanoate
Synonyms
LM ID
LMST01020104
Formula
C49H90O2
Exact Mass
Calculate m/z
710.69408
Status
Active
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)
GPBJNXQTDLYQQX-JJKSNCAESA-N
InChi (Click to copy)
InChI=1S/C49H90O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)39(5)27-28-40(9-2)38(3)4/h38-46H,8-37H2,1-7H3/t39-,40-,41+,42+,43+,44-,45+,46+,48+,49-/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(CCCCCCCCCCCCCCCCCCC)=O)C1

Other Databases

PubChem CID
134812581

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 4
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 821.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.98
Molar Refractivity 221.41

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Updated at
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