Structure database (LMSD)

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LM IDLMST01040145
Common NameIsofucosterol
Systematic Name24Z-ethylidene-cholest-5-en-3β-ol
Synonymsδ5-avenasterol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
LIPIDBANK IDSST9070
PubChem CID5281326
KEGG IDC08821
HMDB IDHMDB0002374
InChIKeyOSELKOCHBMDKEJ-WGMIZEQOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1C[C@]2([H])[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2([H])[C@]2([H])CC[C@]([H])([C@@](C)([H])CC/C(=C/C)/C(C)C)[C@@]12C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.23Molar
Refractivity
128.70