Structure database (LMSD)

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LM IDLMPK12010023
Common Name-
Systematic NamePelargonidin 3-(2G-xylosylrutinoside)
Synonyms-
Exact Mass
711.2136 (neutral)    Calculate m/z:
FormulaC32H39O18
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256628
METABOLOMICS IDFL7AAAGL0009
InChIKeyHIIZINPYIPHUJY-KHSUZLLXSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H38O18/c1-11-21(37)24(40)27(43)30(46-11)45-10-20-23(39)25(41)29(50-3
1-26(42)22(38)17(36)9-44-31)32(49-20)48-19-8-15-16(35)6-14(34)7-18(15)47-28(19)1
2-2-4-13(33)5-3-12/h2-8,11,17,20-27,29-32,36-43H,9-10H2,1H3,(H2-,33,34,35)/p+1/t
11?,17-,20?,21+,22?,23-,24+,25?,26-,27?,29?,30-,31+,32-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings6Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
593.72Topological Polar
Surface Area
295.42Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
18
 logP2.57Molar
Refractivity
171.44