Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-09 20:52:48 UTC |
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Update Date | 2021-09-14 15:02:26 UTC |
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HMDB ID | HMDB0060076 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3'-Monoiodo-L-thyronine 4'-O-sulfate |
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Description | 3'-Monoiodo-L-thyronine 4'-O-sulfate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. 3'-Monoiodo-L-thyronine 4'-O-sulfate is a very strong basic compound (based on its pKa). |
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Structure | N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C=C1)C(O)=O InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1 |
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Synonyms | Value | Source |
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3'-Monoiodo-L-thyronine 4'-O-sulfuric acid | Generator | 3'-Monoiodo-L-thyronine 4'-O-sulphate | Generator | 3'-Monoiodo-L-thyronine 4'-O-sulphuric acid | Generator |
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Chemical Formula | C15H14INO7S |
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Average Molecular Weight | 479.244 |
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Monoisotopic Molecular Weight | 478.953565917 |
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IUPAC Name | (2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid |
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Traditional Name | (2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1 |
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InChI Key | HPQMRLCNKPMUJD-CYBMUJFWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Cinnamic acid
- Cinnamic acid or derivatives
- Coumaric acid
- Coumaric acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Styrene
- Phenol ether
- Phenoxy compound
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Secondary alcohol
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3'-Monoiodo-L-thyronine 4'-O-sulfate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1 | 3355.0 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,1TMS,isomer #2 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2)C=C1I | 3433.5 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,1TMS,isomer #3 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O | 3461.6 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1 | 3363.4 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1 | 3332.3 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1 | 4513.6 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C | 3353.1 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C | 3300.3 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #2 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C | 4237.0 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #3 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O | 3425.0 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #3 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O | 3363.4 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #3 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O | 4380.5 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #4 | C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C | 3490.0 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #4 | C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C | 3435.6 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TMS,isomer #4 | C[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C | 4413.8 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C | 3360.2 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C | 3406.5 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #1 | C[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C | 3981.6 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3453.6 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3482.3 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3997.0 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1I | 3486.0 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1I | 3546.0 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1I | 4132.4 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3477.6 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3594.6 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,4TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(I)=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 3801.8 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1 | 3650.2 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@@H](N)C(=O)O)C=C2)C=C1I | 3692.2 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O | 3761.0 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1 | 3871.4 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1 | 3880.9 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1 | 4449.8 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3905.3 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 3871.0 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 4266.3 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O | 3983.9 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O | 3928.4 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O | 4336.2 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 4058.7 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 3901.8 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N([C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C | 4343.7 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 4111.8 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 4227.7 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N[C@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(I)=C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C | 4064.5 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4240.4 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4205.8 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC1=CC=C(OC2=CC=C(OS(=O)(=O)O)C(I)=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4064.4 | Standard polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1I | 4267.6 | Semi standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1I | 4279.6 | Standard non polar | 33892256 | 3'-Monoiodo-L-thyronine 4'-O-sulfate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(OC2=CC=C(C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1I | 4127.0 | Standard 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 - 3'-Monoiodo-L-thyronine 4'-O-sulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uec-7426900000-630fb3e09cbf6dc931d4 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate GC-MS (1 TMS) - 70eV, Positive | splash10-001i-4100900000-3b53a8623039b081865a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-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 - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Positive-QTOF | splash10-01si-0000900000-9f96c99b8c051b7818dd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Positive-QTOF | splash10-0uyi-0115900000-a04d30f3e66003d9ce8b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Positive-QTOF | splash10-00kv-3975000000-10e7909d747457621302 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Negative-QTOF | splash10-004i-0000900000-3105e8dc28bebea125f7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Negative-QTOF | splash10-0fba-1009500000-23669a5a4cce1ca2b2db | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Negative-QTOF | splash10-001i-9666000000-b215b1d18474da9168d9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Positive-QTOF | splash10-01u0-0001900000-1995066089b4257ff747 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Positive-QTOF | splash10-0f89-0105900000-e00f1ed292e45ebb1dc0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Positive-QTOF | splash10-00dr-1309200000-41ba1c102127c48c3718 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 10V, Negative-QTOF | splash10-01t9-0000900000-a7cc9d987da7e5938f5f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 20V, Negative-QTOF | splash10-046r-2000900000-d4a381818feb43d3b1c3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Monoiodo-L-thyronine 4'-O-sulfate 40V, Negative-QTOF | splash10-01za-9515200000-9d8e5f3867d11da2896d | 2021-10-12 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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