Structure database (LMSD)

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LM IDLMPK12140275
Common NameAbyssinone V
Systematic Name-
Synonyms-
Exact Mass
408.1937 (neutral)    Calculate m/z:
FormulaC25H28O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID442153
METABOLOMICS IDFL2FAANI0001
KEGG IDC09319
CHEBI ID2368
InChIKeyLQHKFMYWTKORCE-QFIPXVFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1
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SMILES
C1(O)C=C2O[C@]([H])(C3C=C(C/C=C(\C)/C)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C2=C(O)C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
402.37Topological Polar
Surface Area
89.06Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.53Molar
Refractivity
116.46