Structure database (LMSD)

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LM IDLMPK12140038
Common NameAbyssinone IV
Systematic Name-
Synonyms-
Exact Mass
392.1988 (neutral)    Calculate m/z:
FormulaC25H28O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID4063835
METABOLOMICS IDFL2F1ANI0005
InChIKeyJBQLRZGPTDOWQA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-
10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3
SMILESC1(O)=CC2OC(C3C=C(C/C=C(/C)\C)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
393.58Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.82Molar
Refractivity
114.80