Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-04-03 14:10:31 UTC |
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Update Date | 2022-03-07 02:51:34 UTC |
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HMDB ID | HMDB0013680 |
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Secondary Accession Numbers | - HMDB0039236
- HMDB13680
- HMDB39236
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Metabolite Identification |
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Common Name | Caftaric acid |
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Description | Caftaric acid, also known as caftarate, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review a significant number of articles have been published on Caftaric acid. |
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Structure | O[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 |
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Synonyms | Value | Source |
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Caftarate | Generator | (2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioate | HMDB | Caftaric acid | MeSH | trans-Caffeoyl tartarate | Generator |
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Chemical Formula | C13H12O9 |
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Average Molecular Weight | 312.229 |
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Monoisotopic Molecular Weight | 312.048131982 |
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IUPAC Name | (2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid |
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Traditional Name | caftaric acid |
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CAS Registry Number | 67879-58-7 |
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SMILES | O[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 |
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InChI Key | SWGKAHCIOQPKFW-JTNORFRNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Coumaric acid or derivatives
- Tricarboxylic acid or derivatives
- Styrene
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Sugar acid
- Fatty acid ester
- Phenol
- Beta-hydroxy acid
- Fatty acyl
- Benzenoid
- Hydroxy acid
- Alpha-hydroxy acid
- Monosaccharide
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 125 °C | Not Available | Boiling Point | 618.2°C at 760 mmHg | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Caftaric acid,1TMS,isomer #1 | C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O | 2860.2 | Semi standard non polar | 33892256 | Caftaric acid,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)=CC=C1O | 2807.5 | Semi standard non polar | 33892256 | Caftaric acid,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O | 2821.8 | Semi standard non polar | 33892256 | Caftaric acid,1TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O)C(=O)O | 2861.8 | Semi standard non polar | 33892256 | Caftaric acid,1TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O | 2848.0 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O | 2810.5 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C | 2798.8 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O)C=C1O | 2790.3 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O)=CC=C1O | 2793.7 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O | 2801.7 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C(=O)O | 2766.5 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O | 2781.0 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #7 | C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O[Si](C)(C)C | 2833.9 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C(=O)O | 2773.1 | Semi standard non polar | 33892256 | Caftaric acid,2TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O | 2777.7 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O | 2780.5 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C | 2798.6 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O | 2804.3 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2790.4 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O | 2779.4 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #5 | C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C | 2827.6 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O | 2801.9 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #7 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O)C(=O)O | 2789.2 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C | 2818.1 | Semi standard non polar | 33892256 | Caftaric acid,3TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O | 2820.6 | Semi standard non polar | 33892256 | Caftaric acid,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O | 2855.6 | Semi standard non polar | 33892256 | Caftaric acid,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2816.6 | Semi standard non polar | 33892256 | Caftaric acid,4TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2830.1 | Semi standard non polar | 33892256 | Caftaric acid,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O | 2842.5 | Semi standard non polar | 33892256 | Caftaric acid,4TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C | 2867.6 | Semi standard non polar | 33892256 | Caftaric acid,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2880.7 | Semi standard non polar | 33892256 | Caftaric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O | 3131.9 | Semi standard non polar | 33892256 | Caftaric acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)=CC=C1O | 3120.8 | Semi standard non polar | 33892256 | Caftaric acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O | 3125.3 | Semi standard non polar | 33892256 | Caftaric acid,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O)C(=O)O | 3140.7 | Semi standard non polar | 33892256 | Caftaric acid,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O | 3142.5 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O | 3301.2 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3292.3 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O | 3326.2 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O | 3324.6 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 3287.1 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O)C(=O)O | 3315.3 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O | 3315.0 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 3338.4 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](O)C(=O)O | 3324.5 | Semi standard non polar | 33892256 | Caftaric acid,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O | 3321.0 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O | 3567.0 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3535.7 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O | 3561.4 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3473.3 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 3562.6 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 3566.8 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 3556.3 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O)C(=O)O | 3541.5 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3537.9 | Semi standard non polar | 33892256 | Caftaric acid,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O | 3561.3 | Semi standard non polar | 33892256 | Caftaric acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O | 3769.6 | Semi standard non polar | 33892256 | Caftaric acid,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3737.9 | Semi standard non polar | 33892256 | Caftaric acid,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3750.1 | Semi standard non polar | 33892256 | Caftaric acid,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O | 3760.5 | Semi standard non polar | 33892256 | Caftaric acid,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3740.2 | Semi standard non polar | 33892256 | Caftaric acid,5TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 3946.6 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Caftaric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9840000000-cd512aa4b5b39796cfc9 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Caftaric acid GC-MS (5 TMS) - 70eV, Positive | splash10-0a4i-5126029000-1f161c82d9ceefc78534 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Caftaric acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 10V, Positive-QTOF | splash10-03dj-0973000000-1a96d8a708695d13762e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 20V, Positive-QTOF | splash10-03gr-2940000000-a24c1bc2573e378ccd7e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 40V, Positive-QTOF | splash10-0540-4900000000-55b90a17ab1875f9bb88 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 10V, Negative-QTOF | splash10-0409-3982000000-aabe941096f73c4a6cd1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 20V, Negative-QTOF | splash10-02dr-3940000000-9757ec14c725e63e898e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 40V, Negative-QTOF | splash10-03mi-3910000000-aec72816b3809d559efe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 10V, Positive-QTOF | splash10-03dj-0962000000-19ce0e179f5b193f2f7a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 20V, Positive-QTOF | splash10-03di-0910000000-49fdfc79a0932b35006c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 40V, Positive-QTOF | splash10-01q1-0900000000-037e6f90dc36922bc658 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 10V, Negative-QTOF | splash10-03fr-6921000000-0ee8740f8887a7ad0f3e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 20V, Negative-QTOF | splash10-000i-5910000000-f8141e91f7902a965844 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Caftaric acid 40V, Negative-QTOF | splash10-0019-2900000000-e264a69a81737a39c54c | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum |
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