Structure database (LMSD)

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LM IDLMST01040249
Common Nameβ-Sitostenone
Systematic Name(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-
dimethyltetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadec-6-en-5-one
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 29:2;O
PubChem CID5484202
HMDB IDHMDB0033934
CHEBI ID68105
InChIKeyRUVUHIUYGJBLGI-XJZKHKOHSA-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/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@]3([H])[C@]([H])([C@]4([H])CC[C@]([H])([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC3)CCC2=CC(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP8.23Molar
Refractivity
127.22