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 18:46:10 UTC |
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Update Date | 2022-03-07 03:18:17 UTC |
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HMDB ID | HMDB0240485 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Catechin 3'-sulfate |
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Description | Catechin 3'-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 a significant number of articles have been published on Catechin 3'-sulfate. |
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Structure | [H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(O)C=C1 InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/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 3'-sulfuric acid | Generator | Catechin 3'-sulphate | Generator | Catechin 3'-sulphuric acid | Generator | {2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonate | Generator, HMDB | {2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulphonate | Generator, HMDB | {2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulphonic acid | Generator, 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 | {2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid |
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Traditional Name | {2-hydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15+/m0/s1 |
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InChI Key | VBSMBNMUYITMLB-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
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Phenylsulfate
- Chromane
- Benzopyran
- Arylsulfate
- 1-benzopyran
- Phenoxy compound
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Sulfate-ester
- Sulfuric acid monoester
- Sulfuric acid ester
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- 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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Not Available | 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Catechin 3'-sulfate,1TMS,isomer #1 | C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(OS(=O)(=O)O)=C1 | 3422.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O)=C1)O2 | 3381.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1 | 3428.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TMS,isomer #4 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1OS(=O)(=O)O | 3387.4 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O | 3503.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O)=C1)O2 | 3301.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #10 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1OS(=O)(=O)O[Si](C)(C)C | 3406.0 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1 | 3265.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1OS(=O)(=O)O | 3338.7 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #4 | C[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3404.8 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #5 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1 | 3295.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #6 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1OS(=O)(=O)O | 3325.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #7 | C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2 | 3347.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #8 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1 | 3311.1 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TMS,isomer #9 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1 | 3342.3 | Semi standard non polar | 33892256 | Catechin 3'-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)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1 | 3214.8 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #10 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1 | 3261.8 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #2 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1OS(=O)(=O)O | 3260.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C1)O2 | 3256.0 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #4 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1 | 3223.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #5 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1 | 3218.1 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #6 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C | 3335.3 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1 | 3254.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #8 | C[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 3265.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TMS,isomer #9 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O)C=C1OS(=O)(=O)O[Si](C)(C)C | 3271.6 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C)=C1 | 3235.3 | Semi standard non polar | 33892256 | Catechin 3'-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)C(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 3252.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,4TMS,isomer #3 | C[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C | 3217.0 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,4TMS,isomer #4 | C[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C)=C3)OC2=C1 | 3222.4 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 3255.3 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 3258.7 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 3514.3 | Standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1 | 3724.3 | Standard polar | 33892256 | Catechin 3'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(OS(=O)(=O)O)=C1 | 3693.5 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O)=C1)O2 | 3683.1 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1 | 3707.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1OS(=O)(=O)O | 3705.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O | 3773.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O)=C1)O2 | 3807.3 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3922.4 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O)=C3)OC2=C1 | 3797.4 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O | 3853.5 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3878.7 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3845.1 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1OS(=O)(=O)O | 3838.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O2 | 3839.4 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1 | 3862.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1 | 3859.5 | Semi standard non polar | 33892256 | Catechin 3'-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)C(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3971.8 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1 | 3994.5 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O | 3935.3 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1)O2 | 3924.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O)=C3)OC2=C1 | 3937.4 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1 | 3935.5 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3999.0 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3998.9 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 3973.3 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 3965.5 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 4157.0 | Semi standard non polar | 33892256 | Catechin 3'-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)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 4124.6 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2O[Si](C)(C)C(C)(C)C)C=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 4086.2 | Semi standard non polar | 33892256 | Catechin 3'-sulfate,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)OC2=C1 | 4112.9 | Semi standard non polar | 33892256 | Catechin 3'-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(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1 | 4140.7 | 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 3'-sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Catechin 3'-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 3'-sulfate 10V, Negative-QTOF | splash10-014i-0009000000-a91a1fb2049b56815009 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 3'-sulfate 20V, Negative-QTOF | splash10-0uxr-0219000000-111c6d66034c61b4874b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 3'-sulfate 40V, Negative-QTOF | splash10-0002-9872000000-9d6737ff8baf073219a0 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 3'-sulfate 10V, Positive-QTOF | splash10-00di-0019000000-68e36ff4fb81b7986679 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 3'-sulfate 20V, Positive-QTOF | splash10-0fe0-0932000000-511ef3668b7b845582e2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Catechin 3'-sulfate 40V, Positive-QTOF | splash10-00dr-0931000000-83ea7bc80c1f506e67aa | 2021-09-25 | 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, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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