Structure Database (LMSD)

Common Name
18:2 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (9Z,12Z-octadecadienoate)
Synonyms
LM ID
LMST01020067
Formula
C46H78O2
Exact Mass
Calculate m/z
662.60018
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)
DWTYTVTUGPAKRN-MRDGGECFSA-N
InChi (Click to copy)
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)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

CHEBI ID
166784
PubChem CID
69169003

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 761.94
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.29
Molar Refractivity 207.34

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Created at
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Updated at
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