Structure database (LMSD)

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LM IDLMPK04000016
Common NameZearalenone (W)
Systematic Name-
Synonyms-
Exact Mass
318.1467 (neutral)    Calculate m/z:
FormulaC18H22O5
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID5281576
KEGG IDC09981
CHEBI ID10106
CAYMAN ID11353
InChIKeyMBMQEIFVQACCCH-QBODLPLBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
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SMILES
C12C=CCCCC(CCC[C@H](C)OC(=O)C1=C(O)C=C(O)C=2)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
312.45Topological Polar
Surface Area
85.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.87Molar
Refractivity
86.90