Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2012-09-08 14:59:02 UTC |
---|
Update Date | 2021-09-14 14:57:21 UTC |
---|
HMDB ID | HMDB0029182 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate |
---|
Description | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Based on a literature review very few articles have been published on 4'-O-Methyl-(-)-epicatechin-5-O-sulphate. |
---|
Structure | COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O InChI=1S/C16H16O7S/c1-22-13-3-2-8(4-11(13)18)16-12(19)7-10-14(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21) |
---|
Synonyms | Value | Source |
---|
4'-O-Methyl-(-)-epicatechin-5-O-sulfate | Generator | 4'-O-Methyl-(-)-epicatechin-5-O-sulfuric acid | Generator | 4'-O-Methyl-(-)-epicatechin-5-O-sulphuric acid | Generator | 3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-sulfino-3,4-dihydro-2H-1-benzopyran-7-olic acid | HMDB | 3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-sulphino-3,4-dihydro-2H-1-benzopyran-7-olate | HMDB | 3-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-sulphino-3,4-dihydro-2H-1-benzopyran-7-olic acid | HMDB | 3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinate | HMDB | 3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinate | HMDB | 3,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulphinic acid | HMDB |
|
---|
Chemical Formula | C16H16O7S |
---|
Average Molecular Weight | 352.36 |
---|
Monoisotopic Molecular Weight | 352.061674029 |
---|
IUPAC Name | 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid |
---|
Traditional Name | 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-sulfinic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(C=C1O)C1OC2=C(CC1O)C(=CC(O)=C2)S(O)=O |
---|
InChI Identifier | InChI=1S/C16H16O7S/c1-22-13-3-2-8(4-11(13)18)16-12(19)7-10-14(23-16)5-9(17)6-15(10)24(20)21/h2-6,12,16-19H,7H2,1H3,(H,20,21) |
---|
InChI Key | HRNHDBYAOGNRGL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | O-methylated flavonoids |
---|
Direct Parent | 4'-O-methylated flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 4p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavan-3-ol
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan
- Methoxyphenol
- Chromane
- 1-benzopyran
- Benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Sulfinic acid
- Secondary alcohol
- Sulfinic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organosulfur compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
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 |
---|
4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #1 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C | 3331.2 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #2 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O | 3332.5 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #3 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O | 3392.8 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TMS,isomer #4 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O | 3356.8 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C | 3283.2 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #2 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3237.9 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #3 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C | 3256.1 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #4 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O | 3222.9 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #5 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O | 3231.4 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TMS,isomer #6 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O | 3296.7 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3182.9 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #2 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C | 3237.5 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #3 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3175.4 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TMS,isomer #4 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O | 3169.0 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3156.5 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(S(=O)O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C | 3463.1 | Standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #1 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C | 3641.7 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #2 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O | 3666.8 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #3 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O | 3687.4 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,1TBDMS,isomer #4 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O | 3656.8 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C | 3837.4 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #2 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3798.4 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #3 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C | 3789.4 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #4 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O | 3810.9 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #5 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O | 3783.7 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,2TBDMS,isomer #6 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O | 3825.6 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3932.2 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #2 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C | 3921.3 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #3 | COC1=CC=C(C2OC3=CC(O)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3870.0 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,3TBDMS,isomer #4 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O | 3869.8 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3985.2 | Semi standard non polar | 33892256 | 4'-O-Methyl-(-)-epicatechin-5-O-sulphate,4TBDMS,isomer #1 | COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(S(=O)O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 4286.9 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 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 - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF | splash10-0udr-0709000000-4b598fe337ba049ef026 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF | splash10-000i-0911000000-1f14e133ccd5db9ff360 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF | splash10-0a4i-2900000000-0fe01b865791e89644fc | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF | splash10-0udi-0209000000-e73e3017f81fbc155a32 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF | splash10-0fsi-1904000000-b5a134b89bacd787db62 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF | splash10-03di-7900000000-7f8f3784e7accabea858 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF | splash10-0udi-0039000000-56d8c8d651a9f94d54ee | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF | splash10-0cdr-0293000000-a7dd0a64d28fa61b0c41 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF | splash10-08i0-6692000000-f8b120800aec6a1118f0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF | splash10-0udr-0039000000-e5d3470eb1d833630be9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF | splash10-01p9-0593000000-ce747c28760c54e1b003 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF | splash10-000i-3961000000-87030a505ca51d724d22 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Positive-QTOF | splash10-0udr-0039000000-466d02ded468ceed6648 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Positive-QTOF | splash10-01p9-0593000000-3d8ffc60b7ff5d10c5ec | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Positive-QTOF | splash10-00y0-5961000000-b570d60fd5114a81ddc7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 10V, Negative-QTOF | splash10-0udi-0039000000-78d716e88c23392d6043 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 20V, Negative-QTOF | splash10-0cdr-0393000000-36bb1d016778c6bfb703 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-O-Methyl-(-)-epicatechin-5-O-sulphate 40V, Negative-QTOF | splash10-03fr-4290000000-529695981130e7e652a0 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|