Structure database (LMSD)

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LM IDLMPK12140034
Common NameSophoranone
Systematic Name-
Synonyms-
Exact Mass
460.2614 (neutral)    Calculate m/z:
FormulaC30H36O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID441767
METABOLOMICS IDFL2F1ANI0001
InChIKeyIORSRBKNYXPSDO-NDEPHWFRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)2
5-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t
28-/m0/s1
SMILESC1(O)C(C/C=C(/C)\C)=C2O[C@]([H])(C3C=C(C/C=C(/C)\C)C(O)=C(C/C=C(/C)\C)C=3)CC(=O)
C2=CC=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings3Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
477.44Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP7.33Molar
Refractivity
137.94