Structure Database (LMSD)

Common Name
Campestanyl-22:0
Systematic Name
Campest-3β-yl-docosanoate
Synonyms
LM ID
LMST01020099
Formula
C50H92O2
Exact Mass
Calculate m/z
724.70973
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)
JRKFCQNGGXEKNB-UDBOFSGASA-N
InChi (Click to copy)
InChI=1S/C50H92O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h39-47H,8-38H2,1-7H3/t40-,41-,42+,43+,44+,45-,46+,47+,49+,50-/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](C)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
134812580

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 4
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 839.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 16.37
Molar Refractivity 226.02

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Updated at
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