Structure database (LMSD)

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LM IDLMPK12010022
Common Name-
Systematic NamePelargonidin 3-gentiotrioside
Synonyms-
Exact Mass
757.2191 (neutral)    Calculate m/z:
FormulaC33H41O20
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256627
METABOLOMICS IDFL7AAAGL0008
InChIKeyXNYIPTHIAOGMDO-VKKRBGJFSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H40O20/c34-8-18-21(38)24(41)27(44)31(51-18)47-9-19-22(39)25(42)28(45
)32(52-19)48-10-20-23(40)26(43)29(46)33(53-20)50-17-7-14-15(37)5-13(36)6-16(14)4
9-30(17)11-1-3-12(35)4-2-11/h1-7,18-29,31-34,38-46H,8-10H2,(H2-,35,36,37)/p+1/t1
8?,19?,20?,21-,22-,23-,24+,25+,26?,27?,28?,29?,31-,32-,33-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings6Aromatic Rings3Rotatable Bonds10
 van der Waals
Molecular Volume
628.60Topological Polar
Surface Area
335.88Hydrogen
Bond Donors
13Hydrogen
Bond Acceptors
20
 logP1.48Molar
Refractivity
179.86