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 14:47:20 UTC |
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Update Date | 2022-03-07 03:18:18 UTC |
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HMDB ID | HMDB0240515 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Equol 4'-sulfate |
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Description | Equol 4'-sulfate belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Based on a literature review very few articles have been published on Equol 4'-sulfate. |
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Structure | [H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 |
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Synonyms | Value | Source |
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Equol 4'-sulfuric acid | Generator | Equol 4'-sulphate | Generator | Equol 4'-sulphuric acid | Generator | (S)-Equol 4'-sulfuric acid | HMDB | (S)-Equol 4'-sulphate | HMDB | (S)-Equol 4'-sulphuric acid | HMDB |
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Chemical Formula | C15H13O6S |
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Average Molecular Weight | 321.32 |
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Monoisotopic Molecular Weight | 321.043832893 |
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IUPAC Name | (3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate |
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Traditional Name | (3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1 |
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InChI Identifier | InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 |
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InChI Key | UXOJWGSGKUYMIA-GFCCVEGCSA-M |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | Isoflavanols |
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Alternative Parents | |
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Substituents | - Hydroxyisoflavonoid
- Isoflavanol
- Phenylsulfate
- Arylsulfate
- 1-benzopyran
- Benzopyran
- Chromane
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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]+ | 177.205 | 30932474 | DeepCCS | [M-H]- | 174.847 | 30932474 | DeepCCS | [M-2H]- | 208.211 | 30932474 | DeepCCS | [M+Na]+ | 183.358 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Equol 4'-sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C1 | 2890.8 | Semi standard non polar | 33892256 | Equol 4'-sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C1 | 2726.5 | Standard non polar | 33892256 | Equol 4'-sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C1 | 3743.9 | Standard polar | 33892256 | Equol 4'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C1 | 3145.7 | Semi standard non polar | 33892256 | Equol 4'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C1 | 2978.4 | Standard non polar | 33892256 | Equol 4'-sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C([C@H]2COC3=CC([O-])=CC=C3C2)C=C1 | 3804.6 | Standard polar | 33892256 |
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