Structure Database (LMSD)

Common Name
22:3 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (13Z,16Z,19Z-docosatrienoate)
Synonyms
LM ID
LMST01020090
Formula
C50H84O2
Exact Mass
Calculate m/z
716.64713
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)
ZHDBPUUVHVNNRD-HSFSAAPHSA-N
InChi (Click to copy)
InChI=1S/C50H84O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h9-10,12-13,15-16,30,39-41,43-47H,8,11,14,17-29,31-38H2,1-7H3/b10-9-,13-12-,16-15-/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCCCC/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](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

Other Databases

PubChem CID
70699333

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 4
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 828.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.62
Molar Refractivity 225.72

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Updated at
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