Structure database (LMSD)

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LM IDLMPK12070037
Common NameNeodulin
Systematic Name-
SynonymsEdulin
Exact Mass
308.0685 (neutral)    Calculate m/z:
FormulaC18H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID100179
METABOLOMICS IDFLID1CNF0001
InChIKeyVZDPNKZCXYBWLM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-1
6)6-15(10)23-18/h1-6,12,18H,7-8H2
SMILESC12OC=CC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings6Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
249.47Topological Polar
Surface Area
56.50Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP3.67Molar
Refractivity
80.76