Structure Database (LMSD)
Common Name
Sitostanyl-18:2
Systematic Name
Stigmast-3β-yl-(9Z,12Z-octadecadienoate)
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Sitostanyl-18:2
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
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
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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