Nomilin glucoside
Basic information
- CAS
123564-62-5- Standard SMILES
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@](C)(C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)C34O[C@H]4C(=O)O)[C@@]12C- InChIKey
GIVMXHQLQAIYEX-OJVPXVCRSA-N- Molecular formula
- C34H46O15
- Average molar mass
- 694.7 g/mol
- Monoisotopic mass
- 694.28367076
Overview
Nomilin glucoside has been reported in Citrus japonica, Citrus reticulata, and other organisms with data available.
Names & identifiers
- Preferred name
- Nomilin glucoside
- IUPAC
- (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
- English name
- Spiro[naphth[2,1-c]oxepin-8(5H),2'-oxirane]-3'-carboxylic acid, 1-(acetyloxy)-9-[(S)-3-furanyl(β-D-glucopyranosyloxy)methyl]dodecahydro-5,5,7a,9,11b-pentamethyl-3,7-dioxo-, (1R,2'R,3'R,5aR,7aR,9S,11aR,11bR)-
- Molecular formula
- C34H46O15
- Molecular weight
- 694.72
Names & synonyms
Nomilin glucoside123564-62-5(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acidRefChem:166404(1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-(furan-3-yl-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro(2,5a,6,10,11,11a-hexahydro-1H-naphtho(2,1-c)oxepine-8,3'-oxirane)-2'-carboxylic acidCCRIS 6987Nomilin 17-O-beta-D-glucopyranosideNomilin 17-O-glucosideDTXSID40924539(1R,3'R,5aR,7aR,9S,11aR,11bR)-1-acetoxy-9-(furan-3-yl(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5,5,7a,9,11b-pentamethyl-3,7-dioxododecahydro-5H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid(1R,3'R,5aR,7aR,9S,11aR,11bR)-1-(Acetyloxy)-9-[(furan-3-yl)(beta-D-glucopyranosyloxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxododecahydro-5H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 232 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,370
Physicochemical properties
- Boiling point
- 851.8 · 851.8±65.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 3.29 · 3.29±0.70(Predicted)
Chemistry & industry
Applications
DescriptionNomilin glucoside is a limonoid glucoside in the peel of Citrus tangerina.
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Related reactions
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Compound notes
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