Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12010013
Common Name-
Systematic NamePelargonidin 3-O-[2-O-(β-D-xylopyranosyl)-6-O-(methyl-malonyl)-bata-D-
galactopyranoside]
Synonyms-
Exact Mass
665.1718 (neutral)    Calculate m/z:
FormulaC30H33O17
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAnthocyanidins [PK1201]
PubChem CID44256618
METABOLOMICS IDFL7AAAGA0007
InChIKeyUESAMCVFZZGZKM-LFNNJCHOSA-O  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37
)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)
5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20?,2
3+,24+,25+,26?,28?,29+,30-/m1/s1
SMILESC1(O)=CC2[O+]=C(C3C=CC(O)=CC=3)C(O[C@@H]3OC(COC(CC(OC)=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 Atoms47Rings5Aromatic Rings3Rotatable Bonds11
 van der Waals
Molecular Volume
557.41Topological Polar
Surface Area
266.80Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
17
 logP2.40Molar
Refractivity
158.17