Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-11 15:19:01 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240526 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Homovanillic acid 4-glucuronide |
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Description | Homovanillic acid 4-glucuronide 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. Based on a literature review very few articles have been published on Homovanillic acid 4-glucuronide. |
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Structure | [H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 |
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Synonyms | Value | Source |
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Homovanillate 4-glucuronide | Generator | 4-(Carboxymethyl)-2-methoxyphenyl b-D-glucopyranosiduronate | HMDB | 4-(Carboxymethyl)-2-methoxyphenyl b-D-glucopyranosiduronic acid | HMDB | 4-(Carboxymethyl)-2-methoxyphenyl beta-D-glucopyranosiduronate | HMDB | 4-(Carboxymethyl)-2-methoxyphenyl β-D-glucopyranosiduronate | HMDB | 4-(Carboxymethyl)-2-methoxyphenyl β-D-glucopyranosiduronic acid | HMDB | (4-Hydroxy-3-methoxyphenyl)acetic acid glucuronide | HMDB | 3'-Methoxy-4'-hydroxyphenylacetic acid glucuronide | HMDB | 3-Methoxy-4-hydroxyphenylacetic acid glucuronide | HMDB | 3’-methoxy-4’-hydroxyphenylacetic acid glucuronide | HMDB | 4-Hydroxy-3-methoxybenzeneacetic acid glucuronide | HMDB | Homovanillic acid glucuronide | HMDB | Vanilacetic acid glucuronide | HMDB | (2S,3S,4S,5R,6S)-6-[4-(Carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate | HMDB |
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Chemical Formula | C15H18O10 |
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Average Molecular Weight | 358.299 |
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Monoisotopic Molecular Weight | 358.08999678 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
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InChI Identifier | InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 |
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InChI Key | CXBMXYMXMRBMJY-DKBOKBLXSA-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
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Hydroxy acid
- Monosaccharide
- Pyran
- Oxane
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Polyol
- Oxacycle
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 | 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]+ | 169.539 | 30932474 | DeepCCS | [M-H]- | 166.821 | 30932474 | DeepCCS | [M-2H]- | 201.201 | 30932474 | DeepCCS | [M+Na]+ | 176.728 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Homovanillic acid 4-glucuronide,1TMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 2869.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TMS,isomer #2 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 2904.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TMS,isomer #3 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 2912.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TMS,isomer #4 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 2907.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TMS,isomer #5 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 2914.6 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 2795.7 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #10 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2875.6 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #2 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 2815.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #3 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 2835.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #4 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 2817.8 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #5 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 2860.4 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #6 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 2864.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #7 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 2851.6 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #8 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 2878.7 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TMS,isomer #9 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 2888.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 2795.6 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #10 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2886.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #2 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 2815.8 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #3 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 2796.3 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #4 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 2821.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #5 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 2834.8 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #6 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2817.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #7 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 2881.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #8 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 2901.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TMS,isomer #9 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2873.7 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 2852.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TMS,isomer #2 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 2883.3 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TMS,isomer #3 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2847.8 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TMS,isomer #4 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2840.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TMS,isomer #5 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2916.5 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,5TMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 2904.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TBDMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 3165.4 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TBDMS,isomer #2 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3191.4 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TBDMS,isomer #3 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3162.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TBDMS,isomer #4 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3172.3 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,1TBDMS,isomer #5 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3174.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3377.3 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #10 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3359.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #2 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3378.8 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #3 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3387.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #4 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3388.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #5 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3383.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #6 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3380.5 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #7 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3385.7 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #8 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3356.7 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,2TBDMS,isomer #9 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3366.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 3574.3 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #10 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3538.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #2 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3567.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #3 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3578.3 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #4 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3555.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #5 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3569.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #6 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3558.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #7 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3549.5 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #8 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3592.2 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,3TBDMS,isomer #9 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3548.1 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TBDMS,isomer #1 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 3706.5 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TBDMS,isomer #2 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 3746.0 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TBDMS,isomer #3 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3708.5 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TBDMS,isomer #4 | COC1=CC(CC(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3712.9 | Semi standard non polar | 33892256 | Homovanillic acid 4-glucuronide,4TBDMS,isomer #5 | COC1=CC(CC(=O)O)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 3751.3 | 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 - Homovanillic acid 4-glucuronide 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 - Homovanillic acid 4-glucuronide 10V, Positive-QTOF | splash10-05o3-0719000000-04c2aa401d187d101e1c | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Positive-QTOF | splash10-00m0-0901000000-fd19e38e717e7659857b | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Positive-QTOF | splash10-00kr-1900000000-76a864d8bf55ca411d80 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 10V, Negative-QTOF | splash10-0bu0-0529000000-9d5b5be82367981e141c | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Negative-QTOF | splash10-001r-1922000000-5ea02bf9a3f7a5a24d40 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Negative-QTOF | splash10-00lr-2900000000-c39d968948f2d3b18b29 | 2017-06-28 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 10V, Negative-QTOF | splash10-01p2-0498000000-d39357c0d7e97bfa21fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Negative-QTOF | splash10-052s-4922000000-3992bc54294bd75fcf01 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Negative-QTOF | splash10-000i-4910000000-4ff47b801120378b7195 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 10V, Positive-QTOF | splash10-0bt9-0219000000-3578158ac968a71c9f39 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 20V, Positive-QTOF | splash10-000i-0943000000-94475aa1ecde236ea891 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Homovanillic acid 4-glucuronide 40V, Positive-QTOF | splash10-0079-1910000000-c57086a335be92a02c6b | 2021-09-24 | 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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