Structure database (LMSD)

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LM IDLMST01130003
Common NameScillarenin
Systematic Name3β,14-dihydroxybufa-4,20,22-trienolide
SynonymsCardiogenin; Scillarenin A; β-Scillarenin
Exact Mass
384.2301 (neutral)    Calculate m/z:
FormulaC24H32O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID12315393
CHEBI ID38248
InChIKeyOVUOVMIMOCJILI-KFZANIOBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20
,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,1
9-,20+,22-,23+,24-/m0/s1
SMILESC1[C@@]2(C)C(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)CC[C@]2([H])C2C=CC(=O)OC=2
)=C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings5Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
375.66Topological Polar
Surface Area
70.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.63Molar
Refractivity
108.02