Structure database (LMSD)

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LM IDLMST01020043
Common Name16:0 Campesterol ester
Systematic NameCampest-5-en-3β-yl hexadecanoate
Synonyms-
Exact Mass
638.6002 (neutral)    Calculate m/z:
FormulaC44H78O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID13747841
InChIKeyBHGYUIZFHKUJAB-ZBGFAQEVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H78O2/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/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
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SMILES
C1[C@H](OC(=O)CCCCCCCCCCCCCCC)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
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StatusActive
ReferencesQuantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry
Vera Wewer, Isabel Dombrink, Katharina vom Dorp and Peter Dormann
J.Lipid Res., 52, 1039-1054 (2011)
Calculated physicochemical properties (?):
 Heavy Atoms46Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
732.62Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.95Molar
Refractivity
198.30