Structure database (LMSD)

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LM IDLMPK12010011
Common Name-
Systematic NamePelargonidin 3-robinobioside-5-glucoside
Synonyms-
Exact Mass
741.2242 (neutral)    Calculate m/z:
FormulaC33H41O19
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256616
METABOLOMICS IDFL7AAAGA0005
InChIKeyYTMOEUVNNYCFEO-NUSMRHBRSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)3
3(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)2
5(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t1
1?,19?,20?,21-,22+,23-,24-,25-,26?,27?,28?,29?,31+,32+,33+/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings6Aromatic Rings3Rotatable Bonds9
 van der Waals
Molecular Volume
619.81Topological Polar
Surface Area
315.65Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
19
 logP1.87Molar
Refractivity
178.06