Structure database (LMSD)

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LM IDLMST01020009
Common Name18:3 Cholesterol ester
Systematic Namecholest-5-en-3β-yl (9Z,12Z,15Z-octadecatrienoate)
SynonymsCE(18:3)
Exact Mass
646.5689 (neutral)    Calculate m/z:
FormulaC45H74O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 18:3
PubChem CID6436907
HMDB IDHMDB10370
CHEBI ID84341
SWISSLIPIDS IDSLM:000500270
CAYMAN ID22596
InChIKeyFYMCIBHUFSIWCE-WVXFKAQASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings4Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
742.00Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.82Molar
Refractivity
202.70