Structure database (LMSD)

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LM IDLMPK12010024
Common Name-
Systematic NamePelargonidin 3-(2G-glucosylrutinoside)
Synonyms-
Exact Mass
741.2242 (neutral)    Calculate m/z:
FormulaC33H41O19
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256629
METABOLOMICS IDFL7AAAGL0010
InChIKeyYGSWCXGIDLPEGH-HMOOPZIWSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-3
2-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-2
9(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+
1/t11?,19?,20?,21-,22+,23+,24-,25?,26?,27?,28+,30?,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
 logP2.22Molar
Refractivity
177.96