LIPID MAPS

Structure Database (LMSD)

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Common Name

Brassicasteryl-18:0

Systematic Name

Campest-5,22E-dien-3β-yl-octadecanoate

Synonyms

LM ID

LMST01020091

Formula

C₄₆H₈₀O₂

Exact Mass

Calculate m/z

664.61583

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

VFULYKUWZVCBNO-PDTMAUJHSA-N

InChi (Click to copy)

InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h24-26,35-37,39-43H,8-23,27-34H2,1-7H3/b25-24+/t36-,37+,39-,40-,41+,42-,43-,45-,46+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)C1

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