Structure database (LMSD)

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LM IDLMPK12050008
Common NameMirificin
Systematic Name-
Synonyms-
Exact Mass
548.1530 (neutral)    Calculate m/z:
FormulaC26H28O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID21676217
METABOLOMICS IDFLIA1ACS0004
CHEBI ID85168
InChIKeyZBXWGKPUSLRPHX-QOIVFALESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
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SMILES
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@@](CO)(O)[C@H]3O)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
457.01Topological Polar
Surface Area
223.88Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP2.61Molar
Refractivity
135.78