Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2019-07-16 18:02:29 UTC |
---|
Update Date | 2022-03-07 03:18:16 UTC |
---|
HMDB ID | HMDB0240383 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Sinapic acid 4-O-glucuronide |
---|
Description | Sinapic acid 4-O-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 Sinapic acid 4-O-glucuronide. |
---|
Structure | COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)/b4-3+/t11-,12-,13+,15-,17+/m0/s1 |
---|
Synonyms | Value | Source |
---|
Sinapate 4-O-glucuronide | Generator | (2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate | HMDB | (2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid glucuronide | HMDB | (e)-3,5-Dimethoxy-4-hydroxycinnamic acid glucuronide | HMDB | (e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid glucuronide | HMDB | (e)-Sinapic acid glucuronide | HMDB | 3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid glucuronide | HMDB | 3,5-Dimethoxy-4-hydroxycinnamic acid glucuronide | HMDB | 3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid glucuronide | HMDB | 4-Hydroxy-3,5-dimethoxycinnamic acid glucuronide | HMDB | e-Sinapinic acid glucuronide | HMDB | Sinapic acid glucuronide | HMDB | Sinapic acid-4'-O-glucuronide | HMDB | Sinapic acid-4-O-glucuronide | HMDB | Sinapic acid-4’-O-glucuronide | HMDB | Sinapinic acid glucuronide | HMDB | Synapitic acid glucuronide | HMDB | trans-4-Hydroxy-3,5-dimethoxycinnamic acid glucuronide | HMDB | trans-Sinapic acid glucuronide | HMDB | trans-Sinapinic acid glucuronide | HMDB |
|
---|
Chemical Formula | C17H20O11 |
---|
Average Molecular Weight | 400.336 |
---|
Monoisotopic Molecular Weight | 400.100561464 |
---|
IUPAC Name | (2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
Traditional Name | (2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
CAS Registry Number | 233604-90-5 |
---|
SMILES | COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
---|
InChI Identifier | InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)/b4-3+/t11-,12-,13+,15-,17+/m0/s1 |
---|
InChI Key | SVMPWPWAQOHKHG-OGUZRXNMSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid
- O-glycosyl compound
- Dimethoxybenzene
- M-dimethoxybenzene
- Phenol ether
- Styrene
- Anisole
- Phenoxy compound
- Methoxybenzene
- Alkyl aryl ether
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Ether
- Polyol
- Acetal
- Oxacycle
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Sinapic acid 4-O-glucuronide,1TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 3330.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TMS,isomer #2 | COC1=CC(/C=C/C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3284.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TMS,isomer #3 | COC1=CC(/C=C/C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3275.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TMS,isomer #4 | COC1=CC(/C=C/C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3291.5 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TMS,isomer #5 | COC1=CC(/C=C/C(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3307.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 3239.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #10 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3262.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 3246.6 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 3251.2 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 3260.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #5 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3267.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #6 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3238.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #7 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3254.2 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #8 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3251.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TMS,isomer #9 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3233.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3212.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #10 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3232.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3198.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3221.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3188.4 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #5 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3219.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #6 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3198.2 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #7 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3238.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #8 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3257.8 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TMS,isomer #9 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3216.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3189.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TMS,isomer #2 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3222.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TMS,isomer #3 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3190.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TMS,isomer #4 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3167.8 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TMS,isomer #5 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3255.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,5TMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=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 | 3209.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O | 3595.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3548.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3552.8 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3559.5 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,1TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3581.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3782.5 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #10 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3775.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3767.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3772.5 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3787.9 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3774.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #6 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3736.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #7 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3746.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #8 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3766.4 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,2TBDMS,isomer #9 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3735.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3959.6 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #10 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3940.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3952.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3971.1 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3925.8 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3949.5 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #6 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 3934.4 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #7 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3941.2 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #8 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3972.4 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,3TBDMS,isomer #9 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 3922.0 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TBDMS,isomer #1 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 4081.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TBDMS,isomer #2 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 4128.3 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TBDMS,isomer #3 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 4088.8 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TBDMS,isomer #4 | COC1=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=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 | 4074.7 | Semi standard non polar | 33892256 | Sinapic acid 4-O-glucuronide,4TBDMS,isomer #5 | COC1=CC(/C=C/C(=O)O)=CC(OC)=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 | 4121.1 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Sinapic acid 4-O-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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 10V, Positive-QTOF | splash10-0a4i-0094000000-d7207bfb8828f3993bf0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 20V, Positive-QTOF | splash10-067i-0419000000-4f874ee6a52657c1364b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 40V, Positive-QTOF | splash10-03gi-2922000000-d915700f4867d6489e0d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 10V, Negative-QTOF | splash10-0002-0009000000-93cfa093f16213b95507 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 20V, Negative-QTOF | splash10-000i-0209000000-e60a6aac0d871e4fcaad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 40V, Negative-QTOF | splash10-052b-8739000000-65f4949e3535634406dc | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|