Structure database (LMSD)

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LM IDLMPK12130042
Common NameBractein
Systematic Name-
Synonyms-
Exact Mass
464.0955 (neutral)    Calculate m/z:
FormulaC21H20O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607773
METABOLOMICS IDFL1AAGGS0001
InChIKeyCNLUHMGCIFZWFM-YHYCZKRCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)32-12-5-8(23)4-11-15(12)1
7(27)13(31-11)3-7-1-9(24)16(26)10(25)2-7/h1-5,14,18-26,28-30H,6H2/t14?,18-,19+,2
0?,21-/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=C(O)C=3)OC=1C=C(O)C=C2O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1
O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
384.98Topological Polar
Surface Area
210.74Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP1.02Molar
Refractivity
109.92