Structure database (LMSD)

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LM IDLMPK13090010
Common NameIsorhapontin
Systematic Name-
Synonyms-
Exact Mass
420.1420 (neutral)    Calculate m/z:
FormulaC21H24O9
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5281716
KEGG IDC10266
CHEBI ID6053
InChIKeyKLPUXMNQDCUPNO-DXKBKAGUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
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SMILES
C1=C(O)C=C(/C=C/C2=CC(OC)=C(O)C=C2)C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
373.61Topological Polar
Surface Area
151.14Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP2.17Molar
Refractivity
109.14