Structure database (LMSD)

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LM IDLMST01040169
Common Name-
Systematic Name3β-hydroxy-stigmast-5-en-7-one
Synonyms-
Exact Mass
428.3654 (neutral)    Calculate m/z:
FormulaC29H48O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 29:2;O2
PubChem CID160608
InChIKeyICFXJOAKQGDRCT-ZIHMWMKCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
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SMILES
C1[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])C(=O)C=C2C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
473.12Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP7.49Molar
Refractivity
129.12