| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:44 UTC |
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| Update Date | 2020-05-11 20:27:43 UTC |
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| BMDB ID | BMDB0096194 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Dihyroxy-1H-indole glucuronide I |
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| Description | Dihyroxy-1H-indole glucuronide I belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Dihyroxy-1H-indole glucuronide I is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2R,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylate | Generator |
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| Chemical Formula | C14H15NO8 |
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| Average Molecular Weight | 325.2708 |
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| Monoisotopic Molecular Weight | 325.079766461 |
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| IUPAC Name | (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid |
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| Traditional Name | (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@H]1[C@H](O)[C@@H](OC2=CC3=C(C=CN3)C=C2O)O[C@H]([C@@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1 |
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| InChI Key | IAHCDPVIVIKDFJ-DIACKHNESA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Phenolic glycosides |
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| Alternative Parents | |
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| Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Hydroxyindole
- Indole
- Indole or derivatives
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy acid
- Monosaccharide
- Oxane
- Pyran
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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