Structure database (LMSD)

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LM IDLMPK12010031
Common Name-
Systematic NamePelargonidin 3-p-coumarylglucoside
Synonyms-
Exact Mass
579.1503 (neutral)    Calculate m/z:
FormulaC30H27O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256636
METABOLOMICS IDFL7AAAGL0017
InChIKeyVZPBBOAZFCREMQ-RYHKZSCWSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30
(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24
,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24?,26-,27?,28?,30-/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings4Rotatable Bonds8
 van der Waals
Molecular Volume
494.64Topological Polar
Surface Area
199.74Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP4.36Molar
Refractivity
149.51