Structure Database (LMSD)

Common Name
Campestanyl-16:0
Systematic Name
Campest-3β-yl-hexadecanoate
Synonyms
LM ID
LMST01020095
Formula
C44H80O2
Exact Mass
Calculate m/z
640.61583
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)
XVIFXAAFEURGNL-HCVFKDEGSA-N
InChi (Click to copy)
InChI=1S/C44H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h33-41H,8-32H2,1-7H3/t34-,35-,36+,37+,38+,39-,40+,41+,43+,44-/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(CCCCCCCCCCCCCCC)=O)C1

Other Databases

CHEBI ID
187836
PubChem CID
134812577

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 735.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.03
Molar Refractivity 198.32

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Updated at
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