Structure database (LMSD)

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LM IDLMPK12010021
Common Name-
Systematic NamePelargonidin 3-rutinoside
Synonyms-
Exact Mass
579.1714 (neutral)    Calculate m/z:
FormulaC27H31O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256626
METABOLOMICS IDFL7AAAGL0007
InChIKeyIFYOHQQBIKDHFT-XQUQIIAYSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27
(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-
24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10?,18?,19-,20+,21-,22?,23?,24?,26+,
27+/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
484.42Topological Polar
Surface Area
234.43Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
14
 logP2.68Molar
Refractivity
142.28