Structure database (LMSD)

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LM IDLMST01130024
Common NameDesacetylbufotalin
Systematic Name3β,14β,16β-trihydroxy-5β-bufa-20,22-dienolide
SynonymsBufogenin B
Exact Mass
402.2406 (neutral)    Calculate m/z:
FormulaC24H34O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
AbbrevST 24:4;O5
PubChem CID12358889
InChIKeyMWFCMSURKYLINK-QDLCSJEJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
387.09Topological Polar
Surface Area
90.90Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.97Molar
Refractivity
109.95