Structure Database (LMSD)
Common Name
20:2 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (11Z,14Z-eicosadienoate)
Synonyms
3D model of 20:2 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)
JMZUXJNBQPJJAT-CKSJQWPNSA-N
InChi (Click to copy)
InChI=1S/C48H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h12-13,15-16,28,37-39,41-45H,8-11,14,17-27,29-36H2,1-7H3/b13-12-,16-15-/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCC/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
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
4
Aromatic Rings
0
Rotatable Bonds
23
Van der Waals Molecular Volume
796.54
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
15.07
Molar Refractivity
216.58
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Updated at
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