| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 04:27:20 UTC |
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| Update Date | 2016-11-09 01:21:00 UTC |
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| Accession Number | CHEM033818 |
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| Identification |
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| Common Name | Capsicoside C |
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| Class | Small Molecule |
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| Description | Constituent of Eriobotrya japonica (loquat). 3-trans-p-Coumaroylrotundic acid is found in loquat and fruits. |
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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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| 3-trans-p-Coumaroylrotundate | Generator | | Ethanol, magnesium salt | HMDB | | Ethanol, magnesium salt (2:1) | HMDB | | Magnesium ethanolate | HMDB | | Magnesium ethoxide | HMDB | | Magnesium ethylate | HMDB |
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| Chemical Formula | C52H88O25 |
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| Average Molecular Mass | 1113.240 g/mol |
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| Monoisotopic Mass | 1112.561 g/mol |
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| CAS Registry Number | 160219-66-9 |
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| IUPAC Name | 2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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| SMILES | COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C |
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| InChI Identifier | InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3 |
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| InChI Key | CKNKYVMVZPUAOQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Steroid
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-05d1-5200109808-5b8aac19b7c987d1f99d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05e9-1110309604-c6c4cef1a2c04741a39b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-3311219502-c31b3227a124425fec52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01rx-9700013345-9b684809349124619e09 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9601006403-03d810036fe8905dc0d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3801019201-58817629f08f1765457e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06vi-6905014302-fbbae9716a46a9e3f5f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fv-6904022602-a4654009edb821b5b199 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056s-9601101411-d6ffb2fe377c708b69ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3900000000-f1aac689cc2ed4e39c03 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4u-9100000001-5c1c3c9044e5175d17a7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200010101-d46e0f75d47e37e27284 | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0040667 |
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| FooDB ID | FDB020462 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 131752898 |
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| Kegg Compound ID | Not Available |
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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 | |
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