Structure database (LMSD)

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LM IDLMST01020025
Common Name22:1 Cholesterol ester
Systematic Namecholest-5-en-3b-yl (13Z-docosenoate)
SynonymsCE(22:1)
Exact Mass
706.6628 (neutral)    Calculate m/z:
FormulaC49H86O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
AbbrevCE 22:1
PubChem CID16219158
HMDB IDHMDB0062456
SWISSLIPIDS IDSLM:000500293
InChIKeySQHUGNAFKZZXOT-QXAJUEOOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
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SMILES
C(CCCCCCCC/C=C\CCCCCCCC)CCC(O[C@@H]1CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)CC1)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings4Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
816.48Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP15.82Molar
Refractivity
221.36