Structure database (LMSD)

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LM IDLMPK12010440
Common NameTricetinidin (W)
Systematic Name-
Synonyms-
Exact Mass
287.0556 (neutral)    Calculate m/z:
FormulaC15H11O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID11199650
METABOLOMICS IDFL7DAGNS0001
HMDB IDHMDB0034043
InChIKeyCMPNIWQMRYYTMK-UHFFFAOYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h
1-6H,(H4-,16,17,18,19,20)/p+1
SMILESC1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C=CC=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
231.22Topological Polar
Surface Area
112.45Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP2.91Molar
Refractivity
74.38