Structure database (LMSD)

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LM IDLMPK12010014
Common Name-
Systematic NamePelargonidin 3-O-[2-O-(β-D-xylopyranosyl)-6-O-(malonyl)-bata-D-
galactopyranoside]
Synonyms-
Exact Mass
651.1561 (neutral)    Calculate m/z:
FormulaC29H31O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256619
METABOLOMICS IDFL7AAAGA0008
InChIKeyOABKSQGALJKHFZ-FOYKUAKASA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)26-18(7-14-15(32)5-13(31)6-17(14)43-26)4
4-29-27(46-28-25(40)22(37)16(33)9-42-28)24(39)23(38)19(45-29)10-41-21(36)8-20(34
)35/h1-7,16,19,22-25,27-29,33,37-40H,8-10H2,(H3-,30,31,32,34,35)/p+1/t16-,19?,22
+,23+,24+,25?,27?,28+,29-/m1/s1
SMILESC1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@@H]3OC(COC(CC(O)=O)=O)[C@H](O)[C@H](O)C3O[C
@@H]3OC[C@@H](O)[C@H](O)C3O)=CC=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings5Aromatic Rings3Rotatable Bonds10
 van der Waals
Molecular Volume
540.11Topological Polar
Surface Area
277.80Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
17
 logP2.31Molar
Refractivity
153.79