| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:47 UTC |
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| Update Date | 2020-05-11 20:27:45 UTC |
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| BMDB ID | BMDB0096197 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Indole-3-acetic-acid-O-glucuronide |
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| Description | Indole-3-acetic-acid-O-glucuronide belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Indole-3-acetic-acid-O-glucuronide 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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| (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylate | Generator |
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| Chemical Formula | C16H17NO8 |
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| Average Molecular Weight | 351.3081 |
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| Monoisotopic Molecular Weight | 351.095416525 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]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](OC(=O)CC2=CNC3=C2C=CC=C3)O[C@@H]([C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 |
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| InChI Key | BPTLUNCVRGWZSW-JHZZJYKESA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Terpene glycosides |
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| Direct Parent | Terpene glycosides |
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| Alternative Parents | |
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| Substituents | - Terpene glycoside
- C-glucuronide
- Glucuronic acid or derivatives
- C-glycosyl compound
- Glycosyl compound
- Monocyclic monoterpenoid
- Monoterpenoid
- P-menthane monoterpenoid
- Beta-hydroxy acid
- Pyran
- Oxane
- Hydroxy acid
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Carboxylic acid
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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