Structure database (LMSD)

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LM IDLMPK10000002
Common Name6-Demethylsterigmatocystin
Systematic Name-
Synonyms-
Exact Mass
310.0477 (neutral)    Calculate m/z:
FormulaC17H10O6
CategoryPolyketides [PK]
Main ClassAflatoxins and related substances [PK10]
Sub Class-
PubChem CID5280620
KEGG IDC03683
CHEBI ID18236
InChIKeyRQQOEIJLJPCYJR-BWKAKNAASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21
-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1
SMILESC12OC3=C(C(O)=CC=C3)C(=O)C=1C(=CC1O[C@@]3([H])OC=C[C@@]3([H])C2=1)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings5Aromatic Rings3Rotatable Bonds0
 van der Waals
Molecular Volume
239.78Topological Polar
Surface Area
93.27Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.89Molar
Refractivity
81.32