Structure database (LMSD)

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LM IDLMST01040123
Common NameStigmasterol (W)
Systematic Namestigmasta-5,22E-dien-3β-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
LIPIDBANK IDSST9068
PubChem Compound ID (CID)5280794
KEGG IDC05442
HMDB IDHMDB00937
CHEBI ID28824
InChIKeyHCXVJBMSMIARIN-PHZDYDNGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,
21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILESCC(C)[C@@H](CC)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H
]3CC[C@@]12C
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
 logP8.09Molar
Refractivity
128.63    
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