Structure Database (LMSD)

Common Name
Sitostanyl-18:2
Systematic Name
Stigmast-3β-yl-(9Z,12Z-octadecadienoate)
Synonyms
LM ID
LMST01020103
Formula
C47H82O2
Exact Mass
Calculate m/z
678.63148
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)
TXVXENVDAXNFGF-XISMZNDPSA-N
InChi (Click to copy)
InChI=1S/C47H82O2/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/h13-14,16-17,36-44H,8-12,15,18-35H2,1-7H3/b14-13-,17-16-/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\C/C=C\CCCCC)=O)C1

Other Databases

PubChem CID
69168396

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 781.88
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.76
Molar Refractivity 211.98

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Updated at
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