Structure database (LMSD)

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LM IDLMPK12130005
Common NameSulfurein
Systematic Name-
Synonyms-
Exact Mass
432.1057 (neutral)    Calculate m/z:
FormulaC21H20O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607741
METABOLOMICS IDFL1A1CGS0001
InChIKeyMEHCTOVFPFJFEW-NFRVFMFJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-1
5(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/t16?,18-,19+,20?,21-
/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
367.40Topological Polar
Surface Area
170.28Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP1.61Molar
Refractivity
106.59