Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 03:40:18 UTC |
---|
Update Date | 2022-03-07 02:57:11 UTC |
---|
HMDB ID | HMDB0041749 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Isoferuloyl C1-glucuronide |
---|
Description | Isoferuloyl C1-glucuronide belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Based on a literature review very few articles have been published on Isoferuloyl C1-glucuronide. |
---|
Structure | COC1=CC=C(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1O InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate | HMDB |
|
---|
Chemical Formula | C16H18O10 |
---|
Average Molecular Weight | 370.3081 |
---|
Monoisotopic Molecular Weight | 370.089996796 |
---|
IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid |
---|
Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1O |
---|
InChI Identifier | InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 |
---|
InChI Key | RBJXXYNRHTWXDN-MBAOVNHDSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Hydroxycinnamic acids and derivatives |
---|
Direct Parent | Hydroxycinnamic acid glycosides |
---|
Alternative Parents | |
---|
Substituents | - Hydroxycinnamic acid glycoside
- O-cinnamoyl glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Cinnamic acid ester
- Coumaric acid or derivatives
- Methoxyphenol
- Phenoxy compound
- Phenol ether
- Anisole
- Styrene
- Methoxybenzene
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Alkyl aryl ether
- Monocyclic benzene moiety
- Pyran
- Hydroxy acid
- Monosaccharide
- Oxane
- Dicarboxylic acid or derivatives
- Benzenoid
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Acetal
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
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 |
---|
Isoferuloyl C1-glucuronide,1TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O | 3131.8 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O | 3131.9 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O | 3147.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O | 3130.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C | 3180.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O | 3076.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C | 3137.7 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O | 3082.0 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O | 3099.0 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C | 3143.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O | 3073.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O | 3099.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C | 3143.8 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O | 3072.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3159.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O | 3078.7 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3114.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O | 3093.7 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C | 3113.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O | 3063.8 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C | 3108.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3123.1 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O | 3076.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C | 3111.9 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3117.9 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C)C=C1O | 3138.1 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O[Si](C)(C)C | 3141.7 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3165.8 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3129.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3143.9 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,5TMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3195.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O | 3397.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O | 3409.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3419.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O | 3410.0 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,1TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3455.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O | 3604.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3648.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O | 3583.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3602.8 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3636.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O | 3601.1 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3607.7 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C | 3653.4 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O | 3605.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,2TBDMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3654.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O | 3807.1 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #10 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3861.9 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O | 3845.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O[Si](C)(C)C(C)(C)C | 3858.6 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O | 3799.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O[Si](C)(C)C(C)(C)C | 3840.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #6 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3864.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #7 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O | 3817.5 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #8 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O[Si](C)(C)C(C)(C)C | 3860.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,3TBDMS,isomer #9 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3854.8 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TBDMS,isomer #1 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O | 4028.0 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TBDMS,isomer #2 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O)C=C1O[Si](C)(C)C(C)(C)C | 4022.2 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TBDMS,isomer #3 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4055.3 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TBDMS,isomer #4 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4032.0 | Semi standard non polar | 33892256 | Isoferuloyl C1-glucuronide,4TBDMS,isomer #5 | COC1=CC=C(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4037.9 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Isoferuloyl C1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pdl-9322000000-b0a9270ab4c814128982 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoferuloyl C1-glucuronide GC-MS (4 TMS) - 70eV, Positive | splash10-0006-3411159000-4d7051fb8e4b4fb31cbf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoferuloyl C1-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 - Isoferuloyl C1-glucuronide 10V, Positive-QTOF | splash10-004j-0903000000-9974eedc53e700932ba7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Positive-QTOF | splash10-004j-0900000000-0cbb38edfae576277fdb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Positive-QTOF | splash10-0092-3900000000-e918b8a00baca6f1e3db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 10V, Negative-QTOF | splash10-004i-0902000000-5195203394186a6618ed | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Negative-QTOF | splash10-004l-1901000000-281076d46ef193b5b19b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Negative-QTOF | splash10-002f-4900000000-a7825bf593e11a0ff169 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 10V, Positive-QTOF | splash10-0fmi-0509000000-7707d52d47ee680a5d97 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Positive-QTOF | splash10-0002-0910000000-d476a3640ebbd0866ba4 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Positive-QTOF | splash10-00kb-1920000000-1727753d3b71efc38e5f | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 10V, Negative-QTOF | splash10-014l-0906000000-0ab64ce340254ea981ba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Negative-QTOF | splash10-0032-2901000000-45a2800198650bd80fe6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Negative-QTOF | splash10-05o1-2900000000-2bd0211aff590a164f7f | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | 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 |
|
---|