Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2012-09-12 03:39:20 UTC |
---|
Update Date | 2022-03-07 02:57:10 UTC |
---|
HMDB ID | HMDB0041735 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Formononetin 7-O-glucuronide |
---|
Description | Formononetin 7-O-glucuronide belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Formononetin 7-O-glucuronide. |
---|
Structure | COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate | HMDB |
|
---|
Chemical Formula | C22H20O10 |
---|
Average Molecular Weight | 444.3882 |
---|
Monoisotopic Molecular Weight | 444.10564686 |
---|
IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid |
---|
Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C2C1=O |
---|
InChI Identifier | InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1 |
---|
InChI Key | UMBVLOHYPOQARY-SXFAUFNYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Isoflavonoid O-glycosides |
---|
Direct Parent | Isoflavonoid O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Isoflavonoid o-glycoside
- Isoflavonoid-7-o-glycoside
- 4p-o-methylisoflavone
- Isoflavone
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Beta-hydroxy acid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Hydroxy acid
- Pyran
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 |
---|
Formononetin 7-O-glucuronide,1TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1 | 4036.6 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1 | 4023.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TMS,isomer #3 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 4033.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TMS,isomer #4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1 | 4046.2 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1 | 3942.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1 | 3915.3 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TMS,isomer #3 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3926.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TMS,isomer #4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1 | 3917.0 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TMS,isomer #5 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3915.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TMS,isomer #6 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3933.0 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O)=CC=C3C2=O)C=C1 | 3877.9 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TMS,isomer #2 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3896.8 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TMS,isomer #3 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3892.2 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TMS,isomer #4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3879.4 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,4TMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O[Si](C)(C)C)=CC=C3C2=O)C=C1 | 3889.9 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1 | 4298.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2=O)C=C1 | 4297.1 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TBDMS,isomer #3 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4320.2 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,1TBDMS,isomer #4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2=O)C=C1 | 4328.5 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O)=CC=C3C2=O)C=C1 | 4465.4 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O)=CC=C3C2=O)C=C1 | 4438.8 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TBDMS,isomer #3 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4463.6 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TBDMS,isomer #4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O)=CC=C3C2=O)C=C1 | 4443.1 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TBDMS,isomer #5 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4467.4 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,2TBDMS,isomer #6 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4476.3 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TBDMS,isomer #1 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O)=CC=C3C2=O)C=C1 | 4570.3 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TBDMS,isomer #2 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4612.4 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TBDMS,isomer #3 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4608.0 | Semi standard non polar | 33892256 | Formononetin 7-O-glucuronide,3TBDMS,isomer #4 | COC1=CC=C(C2=COC3=CC(O[C@@H]4O[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]4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1 | 4586.0 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Formononetin 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-9027300000-868107458e54a71af8ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formononetin 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive | splash10-000b-7163159000-e6a968019f56df5b4c35 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formononetin 7-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 - Formononetin 7-O-glucuronide 10V, Positive-QTOF | splash10-016r-0090800000-bcc96ef2c24fb7ced9e7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Positive-QTOF | splash10-014i-0190000000-380471040dcc21245dcf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Positive-QTOF | splash10-0uxr-1390000000-4cf91fd8e130d3822dc0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Negative-QTOF | splash10-00kf-1253900000-bcfac4e0f0d71d65c1ab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Negative-QTOF | splash10-014i-1293200000-ccbb1303c90990346edf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Negative-QTOF | splash10-014r-3290000000-b52c41835b69755fbc7f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Negative-QTOF | splash10-014l-0090500000-48f82e52efd7f39025cc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Negative-QTOF | splash10-014i-2190300000-fbb6425f70832cfb7021 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Negative-QTOF | splash10-014i-2090000000-3d758f5684228aee29a1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 10V, Positive-QTOF | splash10-016s-0061900000-d286a37fb1b20290d854 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 20V, Positive-QTOF | splash10-014i-0194500000-f36f2c7d84b7fca3dc9e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formononetin 7-O-glucuronide 40V, Positive-QTOF | splash10-014i-4492000000-a5d77d9169dc42e31063 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|