Structure Database (LMSD)

Common Name
Brassicasteryl-16:0
Systematic Name
Campest-5,22E-dien-3β-yl-hexadecanoate
Synonyms
LM ID
LMST01020094
Formula
C45H78O2
Exact Mass
Calculate m/z
650.60018
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)
JRHOHGAECXXOMB-KJGLUFLFSA-N
InChi (Click to copy)
InChI=1S/C45H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)36(5)24-23-35(4)34(2)3/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36+,38-,39-,40+,41-,42-,44-,45+/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)CCCCCCCCCCCCCCCC)C1

Other Databases

PubChem CID
134812576

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 747.28
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.12
Molar Refractivity 202.82

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Updated at
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