Structure database (LMSD)

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LM IDLMST01040129
Common NameSitosterol (W)
Systematic Namestigmast-5-en-3β-ol
Synonymsβ-Sitosterol; 22,23-Dihydrostigmasterol; b-Sitosterol
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
LIPIDBANK IDSST9067
PubChem CID222284
KEGG IDC01753
HMDB IDHMDB0000852
CHEBI ID27693
SWISSLIPIDS IDSLM:000485378
CAYMAN ID11756
InChIKeyKZJWDPNRJALLNS-VJSFXXLFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23
+,24+,25-,26+,27+,28+,29-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)CC[C@@]4
([H])[C@]3([H])CC=C2C[C@@H](O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
466.97Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.31Molar
Refractivity
128.73