Structure database (LMSD)

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LM IDLMST01040241
Common Name(5α,24(28)Z)-Stigmast-24(28)-en-3-one
Systematic Name5α-stigmast-24(28)-en-3-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 CID14583348
HMDB IDHMDB0035505
InChIKeyARTLJRSXUMKHFS-JKMGWAAHSA-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/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7-/t20-,22+,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@H](C)CC/C(=C/C)/C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])CC1=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP8.23Molar
Refractivity
127.22