Structure Database (LMSD)

Common Name
18:0 Sitosterol ester
Systematic Name
Stigmast-5-en-3β-yl octadecanoate
Synonyms
LM ID
LMST01020048
Status
Active
Exact Mass
Calculate m/z
680.64713
Formula
C47H84O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

String Representations

InChiKey (Click to copy)
ZXGIHLGVUYXAEI-QXKOIZLYSA-N
InChi (Click to copy)
InChI=1S/C47H84O2/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/h27,36-38,40-44H,8-26,28-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCCCCCCCCCC)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

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

Other Databases

PubChem CID
13828710

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 4
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 784.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.12
Molar Refractivity 212.15

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Updated at
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