Structure database (LMSD)

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LM IDLMPK12010424
Common NameAurantinidin (W)
Systematic Name6-Hydroxypelargonidin
Synonyms-
Exact Mass
287.0556 (neutral)    Calculate m/z:
FormulaC15H11O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID441648
METABOLOMICS IDFL7AEANS0001
HMDB IDHMDB0140805
InChIKeyVGONRPRFJVEJKB-UHFFFAOYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/
h1-6H,(H4-,16,17,18,19,20)/p+1
SMILESC1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O)=CC=2C(O)=C1O
MS Spectra-     
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