Structure Database (LMSD)
Common Name
18:0 Campesterol ester
Systematic Name
campest-5-en-3β-yl octadecanoate
Synonyms
3D model of 18:0 Campesterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
J Lipid Res, 2011
Pubmed ID:
21382968
DOI:
10.1194/jlr.D013987
String Representations
InChiKey (Click to copy)
MUHWUERCGJWBKA-RQWWKNGZSA-N
InChi (Click to copy)
InChI=1S/C46H82O2/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/h26,35-37,39-43H,8-25,27-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,45+,46-/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](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
4
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
767.22
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
14.73
Molar Refractivity
207.53
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Updated at
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