Structure database (LMSD)

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LM IDLMPK12010037
Common Name-
Systematic NamePelargonidin 3-glucoside-5-(6''-acetylglucoside)
Synonyms-
Exact Mass
637.1769 (neutral)    Calculate m/z:
FormulaC29H33O16
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256642
METABOLOMICS IDFL7AAAGL0023
InChIKeyWHGIHNHKFKWHED-MEDDCGNXSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H32O16/c1-11(31)40-10-20-22(35)24(37)26(39)28(45-20)42-17-7-14(33)6-
16-15(17)8-18(27(41-16)12-2-4-13(32)5-3-12)43-29-25(38)23(36)21(34)19(9-30)44-29
/h2-8,19-26,28-30,34-39H,9-10H2,1H3,(H-,32,33)/p+1/t19?,20?,21-,22-,23?,24+,25?,
26?,28-,29-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings5Aromatic Rings3Rotatable Bonds9
 van der Waals
Molecular Volume
533.96Topological Polar
Surface Area
260.73Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
16
 logP2.15Molar
Refractivity
153.82