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1,3,6-Cycloheptatriene-1-carboxylic acid, 3,4,6-trihydroxy-5-oxo-
SpectraBase Compound ID A3j4QOTICNr
InChI InChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)
InChIKey RRDGXYZZWSIADF-UHFFFAOYSA-N
Mol Weight 198.13 g/mol
Molecular Formula C8H6O6
Exact Mass 198.016438 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6a3TnuaunrD
Name 1,3,6-Cycloheptatriene-1-carboxylic acid, 3,4,6-trihydroxy-5-oxo-
Alternate Name(s) 3,4,6-Trihydroxy-5-oxo-1,3,6-cycloheptatriene-1-carboxylic acid 4,5,6-trihydroxy-3-keto-cyclohepta-1,4,6-triene-1-carboxylic acid 4,5,6-trihydroxy-3-oxo-1-cyclohepta-1,4,6-trienecarboxylic acid 4,5,6-trihydroxy-3-oxo-cyclohepta-1,4,6-triene-1-carboxylic acid 4,5,6-tris(oxidanyl)-3-oxidanylidene-cyclohepta-1,4,6-triene-1-carboxylic acid Puberulic acid
CAS Registry Number 99-23-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H6O6
InChI InChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)
InChIKey RRDGXYZZWSIADF-UHFFFAOYSA-N
Molecular Weight 198.130 g/mol
SMILES OC1=CC(=CC(C(=C1O)O)=O)C(=O)O
SPLASH splash10-0fdk-0900000000-589a033b79fe7858e829
Source of Spectrum KC-1993-1920-2
Wiley ID 778534