Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:38:00 UTC |
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Update Date | 2022-03-07 02:52:37 UTC |
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HMDB ID | HMDB0030621 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Oxyisocyclointegrin |
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Description | Oxyisocyclointegrin belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Thus, oxyisocyclointegrin is considered to be a flavonoid. Based on a literature review very few articles have been published on Oxyisocyclointegrin. |
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Structure | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C3)C(C)(C)O)C=C(O)C=C1 InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3 |
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Synonyms | Value | Source |
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6,7-Dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy-8H-[1]benzopyrano[3,2-D][1]benzoxepin-8-one | HMDB |
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Chemical Formula | C21H20O7 |
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Average Molecular Weight | 384.3793 |
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Monoisotopic Molecular Weight | 384.120902994 |
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IUPAC Name | 5,14-dihydroxy-9-(2-hydroxypropan-2-yl)-16-methoxy-8,19-dioxatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-1(11),2(7),3,5,13,15,17-heptaen-12-one |
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Traditional Name | 5,14-dihydroxy-9-(2-hydroxypropan-2-yl)-16-methoxy-8,19-dioxatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-1(11),2(7),3,5,13,15,17-heptaen-12-one |
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CAS Registry Number | 60791-47-1 |
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SMILES | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C3)C(C)(C)O)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3 |
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InChI Key | CLBXZXANZHXYLN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Not Available |
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Direct Parent | Benzoxepines |
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Alternative Parents | |
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Substituents | - Benzoxepine
- Chromone
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Tertiary alcohol
- Ether
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 251 - 252 °C | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Oxyisocyclointegrin,1TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C(C)(C)O)C3 | 3484.2 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,1TMS,isomer #2 | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C(C)(C)O[Si](C)(C)C)C3 | 3562.2 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,1TMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C)C=C1OC(C(C)(C)O)C3 | 3525.4 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,2TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C)C=C1OC(C(C)(C)O)C3 | 3487.4 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,2TMS,isomer #2 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C(C)(C)O[Si](C)(C)C)C3 | 3462.6 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,2TMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C)C=C1OC(C(C)(C)O[Si](C)(C)C)C3 | 3489.2 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,3TMS,isomer #1 | COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C)C=C1OC(C(C)(C)O[Si](C)(C)C)C3 | 3444.2 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,1TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C(C)(C)O)C3 | 3705.2 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,1TBDMS,isomer #2 | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C3 | 3817.1 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,1TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC(C(C)(C)O)C3 | 3747.8 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,2TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC(C(C)(C)O)C3 | 3922.3 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,2TBDMS,isomer #2 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O)C=C1OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C3 | 3909.3 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,2TBDMS,isomer #3 | COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C3 | 3966.6 | Semi standard non polar | 33892256 | Oxyisocyclointegrin,3TBDMS,isomer #1 | COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(OC2=C1)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC(C(C)(C)O[Si](C)(C)C(C)(C)C)C3 | 4091.9 | Semi standard non polar | 33892256 |
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