Structure database (LMSD)

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LM IDLMPK12130006
Common NamePalasitrin
Systematic Name-
Synonyms-
Exact Mass
594.1585 (neutral)    Calculate m/z:
FormulaC27H30O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607742
METABOLOMICS IDFL1A1CGS0002
InChIKeyHXDMAFOJZRTAQK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-2-3-12-14(7-11)39-1
6(19(12)31)6-10-1-4-13(30)15(5-10)40-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-
18,20-30,32-37H,8-9H2
SMILESC12C(=O)C(=CC3C=C(OC4OC(CO)C(O)C(O)C4O)C(O)=CC=3)OC=1C=C(OC1OC(CO)C(O)C(O)C1O)C=
C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
502.79Topological Polar
Surface Area
251.50Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
15
 logP0.80Molar
Refractivity
142.37