(3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid

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Systematic / IUPAC Name: (3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid

ID: Reference7609

Other Names: Dihydrocitrinone;
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans-)-

Formula: C13H14O6

Spectral Data

(3R,4S)-6,8-Dihydroxy-3,4,5-trimethyl-1-oxo-3,4-dihydro-1H-isochromene-7-carboxylic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 3/21/2018 2:38:48 PM
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Identificators

InChI InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1
InChI Key VVVMDYGNIVXIIG-INEUFUBQSA-N
Canonical SMILES CC1C(OC(=O)C2=C1C(=C(C(=C2O)C(=O)O)O)C)C
CAS
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Other Names Dihydrocitrinone;
1H-2-Benzopyran-7-carboxylic acid, 3,4-dihydro-6,8-dihydroxy-3,4,5-trimethyl-1-oxo-, (3R-trans-)-

In Other Databases

ChemSpider 143160
ChemIDPlus 065718856
PubChem 163095
ChEMBL CHEMBL465858