Structure Database (LMSD)
Common Name
16:2 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (7Z,10Z-hexadecadienoate)
Synonyms
3D model of 16:2 Campesterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
CDSKDTOYMWIUDR-XZXZJQOHSA-N
InChi (Click to copy)
InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h12-13,15-16,24,33-35,37-41H,8-11,14,17-23,25-32H2,1-7H3/b13-12-,16-15-/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCC/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
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
4
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
727.34
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
13.51
Molar Refractivity
198.11
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Created at
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Updated at
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