Structure Database (LMSD)
Common Name
16:1 Campesterol ester
Systematic Name
Campest-5-en-3β-yl (7Z-hexadecenoate)
Synonyms
3D model of 16:1 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)
LKVJOPDCAIFBQA-LIDFFMGZSA-N
InChi (Click to copy)
InChI=1S/C44H76O2/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/h15-16,24,33-35,37-41H,8-14,17-23,25-32H2,1-7H3/b16-15-/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCC/C=C\CCCCCCCC)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
46
Rings
4
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
729.98
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
13.73
Molar Refractivity
198.20
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Updated at
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