Structure database (LMSD)

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LM IDLMPK12010025
Common Name-
Systematic NamePelargonidin 3-sambubioside-5-glucoside
Synonyms-
Exact Mass
727.2086 (neutral)    Calculate m/z:
FormulaC32H39O19
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256630
METABOLOMICS IDFL7AAAGL0011
InChIKeyNNEATHLRLZWIRN-OIZSHMMZSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H38O19/c33-8-19-22(39)24(41)27(44)31(49-19)47-17-6-13(36)5-16-14(17)
7-18(28(46-16)11-1-3-12(35)4-2-11)48-32-29(25(42)23(40)20(9-34)50-32)51-30-26(43
)21(38)15(37)10-45-30/h1-7,15,19-27,29-34,37-44H,8-10H2,(H-,35,36)/p+1/t15-,19?,
20?,21?,22-,23-,24+,25?,26-,27?,29?,30+,31-,32-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings6Aromatic Rings3Rotatable Bonds9
 van der Waals
Molecular Volume
602.51Topological Polar
Surface Area
315.65Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
19
 logP1.48Molar
Refractivity
173.44