Structure database (LMSD)

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LM IDLMPK13020001
Common Namegriseorhodin A
Systematic Name-
Synonyms-
Exact Mass
508.0642 (neutral)    Calculate m/z:
FormulaC25H16O12
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassNaphthalenes and naphthoquinones [PK1302]
PubChem CID5282051
InChIKeyMRNNMFMPNANLHB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(
31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H
,1-2H3
SMILESC12C(=O)C(OC)=CC(=O)C=1C(O)=C1C(O)C3(OC4C(O)=C5C(=O)OC(C)=CC5=CC=4C4OC34)OC1=C2O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings7Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
409.18Topological Polar
Surface Area
187.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
12
 logP2.47Molar
Refractivity
118.28