Structure Database (LMSD)

Common Name
18:3 Sitosterol ester
Systematic Name
Stigmast-5-en-3β-yl (9Z,12Z,15Z-octadecatrienoate)
Synonyms
LM ID
LMST01020071
Formula
C47H78O2
Exact Mass
Calculate m/z
674.60018
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
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)
VQUUVZGVBPYGJU-RSWKHDOOSA-N
InChi (Click to copy)
InChI=1S/C47H78O2/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/h10-11,13-14,16-17,27,36-38,40-44H,8-9,12,15,18-26,28-35H2,1-7H3/b11-10-,14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCC/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
70699314

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 776.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.45
Molar Refractivity 211.87

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Updated at
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