LIPID MAPS

Structure Database (LMSD)

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Common Name

Sitostanyl-18:1

Systematic Name

Stigmast-3β-yl-(9Z-octadecanoate)

Synonyms

LM ID

LMST01020102

Formula

C₄₇H₈₄O₂

Exact Mass

Calculate m/z

680.64713

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OKCXVZHLTRBBOQ-CCTBPIBKSA-N

InChi (Click to copy)

InChI=1S/C47H84O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h16-17,36-44H,8-15,18-35H2,1-7H3/b17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/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(CCCCCCC/C=C\CCCCCCCC)=O)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