Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:26:25 UTC |
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Update Date | 2022-03-07 02:55:14 UTC |
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HMDB ID | HMDB0037200 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Galloyl-1,4-galactarolactone methyl ester |
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Description | 2-Galloyl-1,4-galactarolactone methyl ester belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 2-Galloyl-1,4-galactarolactone methyl ester has been detected, but not quantified in, fruits. This could make 2-galloyl-1,4-galactarolactone methyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Galloyl-1,4-galactarolactone methyl ester. |
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Structure | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3 |
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Synonyms | Value | Source |
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4-Hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoic acid | HMDB |
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Chemical Formula | C14H14O11 |
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Average Molecular Weight | 358.2544 |
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Monoisotopic Molecular Weight | 358.05361129 |
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IUPAC Name | 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O |
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InChI Identifier | InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3 |
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InChI Key | DTDWLEXEERIYFQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Galloyl esters |
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Alternative Parents | |
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Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzenetriol
- Tricarboxylic acid or derivatives
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Gamma butyrolactone
- Methyl ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Polyol
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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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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2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #1 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O | 3015.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #2 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O | 2909.6 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #3 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O | 2965.5 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TMS,isomer #4 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C | 2994.4 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #1 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O | 2905.8 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #2 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O | 2973.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #3 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C | 3001.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #4 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O | 2975.7 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #5 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O | 2955.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #6 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2887.5 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TMS,isomer #7 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C | 2955.3 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #1 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O | 2974.2 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #2 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O | 2939.5 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #3 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2875.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #4 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C | 2926.9 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #5 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O | 2931.9 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #6 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2946.0 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TMS,isomer #7 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2915.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #1 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O | 2927.9 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #2 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2929.0 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #3 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2909.5 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TMS,isomer #4 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2892.5 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,5TMS,isomer #1 | COC(=O)C(O[Si](C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C | 2922.0 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #1 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O | 3256.7 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #2 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3186.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #3 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O | 3200.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,1TBDMS,isomer #4 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C | 3245.4 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #1 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3379.8 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #2 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O | 3445.9 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #3 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C | 3415.6 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #4 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3441.6 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #5 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3398.7 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #6 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3395.3 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,2TBDMS,isomer #7 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C | 3441.2 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #1 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3647.4 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #2 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3610.0 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #3 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3545.5 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #4 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C | 3632.9 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #5 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3579.0 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #6 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3633.3 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,3TBDMS,isomer #7 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3592.8 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #1 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O | 3766.0 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #2 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3816.1 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #3 | COC(=O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3777.7 | Semi standard non polar | 33892256 | 2-Galloyl-1,4-galactarolactone methyl ester,4TBDMS,isomer #4 | COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C | 3743.9 | 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 - 2-Galloyl-1,4-galactarolactone methyl ester GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9723000000-588a1d3e9ae42c31ab6b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester GC-MS (4 TMS) - 70eV, Positive | splash10-001i-6572029000-161b4047f38bd333785f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 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 - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Positive-QTOF | splash10-0pbl-0907000000-8f80d37c6beeb3d72e52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Positive-QTOF | splash10-0udi-1922000000-43b052a94607eae3f4f1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Positive-QTOF | splash10-0udi-7900000000-260a91c3be18ca4636af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Negative-QTOF | splash10-05n0-7956000000-ce88fb1f8c761fe4da97 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Negative-QTOF | splash10-014i-3921000000-5528be522648a58c6e38 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Negative-QTOF | splash10-016r-2900000000-41f9d5d55e18cf24a6a8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Positive-QTOF | splash10-001j-0293000000-32abd07d59abbf4797f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Positive-QTOF | splash10-0uxr-1982000000-29f1d56b60268bd3f175 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Positive-QTOF | splash10-0udi-1920000000-f155a6fa1b543d2cc84a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 10V, Negative-QTOF | splash10-0ar0-5903000000-8fe3f57491e563e63503 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 20V, Negative-QTOF | splash10-0v01-5963000000-853b80a0547bb2d64869 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Galloyl-1,4-galactarolactone methyl ester 40V, Negative-QTOF | splash10-004i-3900000000-691180d872fd6ec35297 | 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, 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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