Basic information
- CAS
161161-69-9- Standard SMILES
Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1ccccc1)CC2=O- InChIKey
GFQPYMAACFELLT-IZPXHLOXSA-N- Molecular formula
- C29H34O13
- Average molar mass
- 590.6 g/mol
- Monoisotopic mass
- 590.19994113
Overview
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid has been reported in Pentarhizidium orientale with data available.
Names & identifiers
- Preferred name
- Matteuorienate B
- IUPAC
- 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
- English name
- matteuorienate B
- Molecular formula
- C29H34O13
- Molecular weight
- 590.57
Names & synonyms
Matteuorienate BMatterionate B161161-69-9Pentanedioic acid, 3-hydroxy-3-methyl-, 6'-ester with 7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-6,8-dimethyl-2-phenyl-4H-1-benzopyran-4-oneRefChem:9253663-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acidSCHEMBL29711271DTXSID509364615,7-Dihydroxy-6,8-di-C-methylflavanone 7-[6-(3-hydroxy-3-methylglutaryl)glucoside]LMPK12140135(2S)-5-Hydroxy-6,8-dimethyl-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside5-Hydroxy-6,8-dimethyl-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)hexopyranoside
Show more names
4H-1-Benzopyran-4-one, 7-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-6,8-dimethyl-2-phenyl-, (2S)- (9CI)
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 969
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavanones [PK1214]
Physicochemical properties
- Boiling point
- 898.5 · 898.5±65.0 °C(Predicted)
- Density
- 1.464 · 1.464±0.06 g/cm3(Predicted)
- pka
- 4.23 · 4.23±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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