Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2019-10-08 18:55:32 UTC |
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Update Date | 2022-03-07 03:18:17 UTC |
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HMDB ID | HMDB0240489 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Catechin 5-sulfate |
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Description | Catechin 5-sulfate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on Catechin 5-sulfate. |
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Structure | [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15+/m0/s1 |
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Synonyms | Value | Source |
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Catechin 5-sulfuric acid | Generator | Catechin 5-sulphate | Generator | Catechin 5-sulphuric acid | Generator | [(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonate | HMDB | [(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonate | HMDB | [(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulphonic acid | HMDB |
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Chemical Formula | C15H14O9S |
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Average Molecular Weight | 370.33 |
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Monoisotopic Molecular Weight | 370.035853205 |
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IUPAC Name | [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid |
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Traditional Name | [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C15H14O9S/c16-8-4-13-9(14(5-8)24-25(20,21)22)6-12(19)15(23-13)7-1-2-10(17)11(18)3-7/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15+/m0/s1 |
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InChI Key | MWSSRHFQMROXGK-SWLSCSKDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavans |
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Direct Parent | Catechins |
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Alternative Parents | |
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Substituents | - Catechin
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Arylsulfate
- 1-benzopyran
- Benzopyran
- Chromane
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 183.157 | 30932474 | DeepCCS | [M-H]- | 180.762 | 30932474 | DeepCCS | [M-2H]- | 214.349 | 30932474 | DeepCCS | [M+Na]+ | 189.133 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Catechin 5-sulfate,1TMS,isomer #1 | C[Si](C)(C)O[C@H]1CC2=C(C=C(O)C=C2OS(=O)(=O)O)O[C@@H]1C1=CC=C(O)C(O)=C1 | 3417.2 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O)=CC=C1O | 3390.0 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O)C=C1O | 3389.9 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TMS,isomer #4 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3402.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2 | 3463.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3282.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #10 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3334.9 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O | 3302.4 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O | 3308.3 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #4 | C[Si](C)(C)O[C@H]1CC2=C(C=C(O)C=C2OS(=O)(=O)O[Si](C)(C)C)O[C@@H]1C1=CC=C(O)C(O)=C1 | 3379.0 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #5 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 3306.3 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #6 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C | 3316.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #7 | C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@@H]2O)=CC=C1O | 3355.8 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #8 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3321.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TMS,isomer #9 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O | 3367.2 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3219.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #10 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3282.0 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #2 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 3218.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #3 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3244.9 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #4 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3260.4 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #5 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O | 3250.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #6 | C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O | 3258.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #7 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 3257.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #8 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3269.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TMS,isomer #9 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C | 3267.8 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 3242.9 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TMS,isomer #2 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3247.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TMS,isomer #3 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3254.8 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TMS,isomer #4 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3217.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TMS,isomer #5 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3260.8 | Semi standard non polar | 33892256 | Catechin 5-sulfate,5TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3271.2 | Semi standard non polar | 33892256 | Catechin 5-sulfate,5TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3512.4 | Standard non polar | 33892256 | Catechin 5-sulfate,5TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3730.0 | Standard polar | 33892256 | Catechin 5-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(C=C(O)C=C2OS(=O)(=O)O)O[C@@H]1C1=CC=C(O)C(O)=C1 | 3687.3 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O)=CC=C1O | 3699.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O)C=C1O | 3710.0 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3691.3 | Semi standard non polar | 33892256 | Catechin 5-sulfate,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2 | 3733.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3796.2 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3856.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3823.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 3820.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(C=C(O)C=C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H]1C1=CC=C(O)C(O)=C1 | 3865.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 3868.4 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3838.4 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)=CC=C1O | 3854.2 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 3902.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O | 3882.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O)=C1 | 4010.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 4031.1 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 3995.3 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3911.8 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3928.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3953.8 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O | 3930.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 4001.9 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3989.9 | Semi standard non polar | 33892256 | Catechin 5-sulfate,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3969.4 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O)=C1 | 4162.0 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 4150.5 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 4139.6 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4092.7 | Semi standard non polar | 33892256 | Catechin 5-sulfate,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 4144.4 | 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 - Catechin 5-sulfate 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 - Catechin 5-sulfate 10V, Negative-QTOF | splash10-014i-0009000000-56419929b52f42d2fcb4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 5-sulfate 20V, Negative-QTOF | splash10-0ldi-1189000000-72a81d40fd752972ce9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 5-sulfate 40V, Negative-QTOF | splash10-00si-2293000000-1999bbcb2c8fba19b890 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 5-sulfate 10V, Positive-QTOF | splash10-00di-0029000000-ddcf49b4aea2c2e717bf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 5-sulfate 20V, Positive-QTOF | splash10-00dr-0397000000-0ff522f78eb0d641fe25 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 5-sulfate 40V, Positive-QTOF | splash10-00xr-2692000000-aafcbc259712a0c1bb85 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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