| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:39 UTC |
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| Update Date | 2020-05-11 20:27:41 UTC |
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| BMDB ID | BMDB0096189 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide |
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| Description | 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-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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| 5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronide | Generator | | 5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronide | Generator | | (2S,3S,4S,5R,6S)-3,4,5-Trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate | Generator |
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| Chemical Formula | C20H26O6 |
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| Average Molecular Weight | 362.4168 |
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| Monoisotopic Molecular Weight | 362.172938564 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O |
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| InChI Identifier | InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1 |
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| InChI Key | GZLRAFFGSYXMES-UAISQINXSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenol ethers |
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| Sub Class | Not Available |
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| Direct Parent | Phenol ethers |
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| Alternative Parents | |
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| Substituents | - Phenoxy compound
- Phenol ether
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Pyran
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic 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 | |
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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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