Structure Database (LMSD)

Common Name
16:3 Sitosterol ester
Systematic Name
Stigmast-5-en-3β-yl (7Z,10Z,13Z-hexadecatrienoate)
Synonyms
LM ID
LMST01020062
Formula
C45H74O2
Exact Mass
Calculate m/z
646.56888
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
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Quantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry.,
J Lipid Res, 2011
Pubmed ID: 21382968

String Representations

InChiKey (Click to copy)
PELRREFSFYGONX-KFNYSKCBSA-N
InChi (Click to copy)
InChI=1S/C45H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(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)35(5)23-24-36(9-2)34(3)4/h10-11,13-14,16-17,25,34-36,38-42H,8-9,12,15,18-24,26-33H2,1-7H3/b11-10-,14-13-,17-16-/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

Other Databases

PubChem CID
70699311

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 742.00
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.67
Molar Refractivity 202.63

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Updated at
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