Structure Database (LMSD)

Common Name
Brassicasteryl-18:2
Systematic Name
Campest-5,22E-dien-3β-yl-(9Z, 12Z-octadecadienoate)
Synonyms
LM ID
LMST01020093
Formula
C46H76O2
Exact Mass
Calculate m/z
660.58453
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)
HVPLUXLFGSCIOU-SWSOXVAWSA-N
InChi (Click to copy)
InChI=1S/C46H76O2/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/h12-13,15-16,24-26,35-37,39-43H,8-11,14,17-23,27-34H2,1-7H3/b13-12-,16-15-,25-24+/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)CCCCCCC/C=C\C/C=C\CCCCC)C1

Other Databases

PubChem CID
134812575

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 759.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.06
Molar Refractivity 207.25

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Updated at
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