| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:38:32 UTC |
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| Update Date | 2016-11-09 01:22:31 UTC |
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| Accession Number | CHEM041676 |
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| Identification |
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| Common Name | Paeoniflorin |
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| Class | Small Molecule |
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| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Peoniflorin | MeSH | | Peoniflorin sulfonate | MeSH |
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| Chemical Formula | C23H28O11 |
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| Average Molecular Mass | 480.462 g/mol |
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| Monoisotopic Mass | 480.163 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-2-yl]methyl benzoate |
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| Traditional Name | paeoniflorin |
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| SMILES | [H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1 |
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| InChI Identifier | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 |
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| InChI Key | YKRGDOXKVOZESV-WRJNSLSBSA-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
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Aromatic monoterpenoid
- Benzoate ester
- Pinane monoterpenoid
- Nopinane monoterpenoid
- Monoterpenoid
- Benzoic acid or derivatives
- Benzoyl
- Furofuran
- Oxepane
- Meta-dioxane
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Hemiacetal
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-07w9-0409500000-7dd0a95dcaf207ea3b06 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mk-0907000000-5fcd7c33366a74156839 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-2901000000-c84d4aad6ae7cb5be956 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-1305900000-625651c159700acc7bec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01di-3917200000-d04b06f7a5cedfb630fd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gka-8927000000-97d89b1eae015c960110 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB029985 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00003011 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Paeoniflorin |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 442534 |
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| Kegg Compound ID | C09959 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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