Structure database (LMSD)

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LM IDLMPK12010017
Common Name-
Systematic NamePelargonidin 3-sambubioside
Synonyms-
Exact Mass
565.1557 (neutral)    Calculate m/z:
FormulaC26H29O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256622
METABOLOMICS IDFL7AAAGL0003
InChIKeyNKUOSFBSKVBOJC-UFNWOZQISA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39
-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,
24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18?,19?,20-,21?,22-,24?,25+,26-/m1/s1
SMILES-
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
467.12Topological Polar
Surface Area
234.43Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
14
 logP2.29Molar
Refractivity
137.66