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 18:09:55 UTC |
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Update Date | 2022-03-07 02:53:42 UTC |
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HMDB ID | HMDB0033431 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Moschamindole |
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Description | Moschamindole belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moschamindole has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and safflowers (Carthamus tinctorius). This could make moschamindole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Moschamindole. |
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Structure | COC1=C(O)C=CC(=C1)C1OC2=C3C1C(=O)NCCC1=CNC(C=C2)=C31 InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24) |
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Synonyms | Not Available |
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Chemical Formula | C20H18N2O4 |
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Average Molecular Weight | 350.3679 |
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Monoisotopic Molecular Weight | 350.126657074 |
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IUPAC Name | 3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraen-5-one |
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Traditional Name | 3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraen-5-one |
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CAS Registry Number | 99615-94-8 |
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SMILES | COC1=C(O)C=CC(=C1)C1OC2=C3C1C(=O)NCCC1=CNC(C=C2)=C31 |
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InChI Identifier | InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24) |
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InChI Key | GEJUXZYANAYHRZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Methoxyphenol
- 3-alkylindole
- Indole
- Coumaran
- Indole or derivatives
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Cyclic carboximidic acid
- Pyrrole
- Heteroaromatic compound
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Ether
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- 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 | |
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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 | 282 - 284.5 °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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Moschamindole,1TMS,isomer #1 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCNC(=O)C2C3=C54)=CC=C1O[Si](C)(C)C | 3610.9 | Semi standard non polar | 33892256 | Moschamindole,1TMS,isomer #2 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCN([Si](C)(C)C)C(=O)C2C3=C54)=CC=C1O | 3488.8 | Semi standard non polar | 33892256 | Moschamindole,1TMS,isomer #3 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCNC(=O)C42)=CC=C1O | 3652.2 | Semi standard non polar | 33892256 | Moschamindole,2TMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCNC(=O)C42)=CC=C1O[Si](C)(C)C | 3595.8 | Semi standard non polar | 33892256 | Moschamindole,2TMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCNC(=O)C42)=CC=C1O[Si](C)(C)C | 3460.9 | Standard non polar | 33892256 | Moschamindole,2TMS,isomer #2 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCN([Si](C)(C)C)C(=O)C2C3=C54)=CC=C1O[Si](C)(C)C | 3451.1 | Semi standard non polar | 33892256 | Moschamindole,2TMS,isomer #2 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCN([Si](C)(C)C)C(=O)C2C3=C54)=CC=C1O[Si](C)(C)C | 3496.9 | Standard non polar | 33892256 | Moschamindole,2TMS,isomer #3 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCN([Si](C)(C)C)C(=O)C42)=CC=C1O | 3433.2 | Semi standard non polar | 33892256 | Moschamindole,2TMS,isomer #3 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCN([Si](C)(C)C)C(=O)C42)=CC=C1O | 3544.7 | Standard non polar | 33892256 | Moschamindole,3TMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCN([Si](C)(C)C)C(=O)C42)=CC=C1O[Si](C)(C)C | 3418.7 | Semi standard non polar | 33892256 | Moschamindole,3TMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C)C=C5CCN([Si](C)(C)C)C(=O)C42)=CC=C1O[Si](C)(C)C | 3523.0 | Standard non polar | 33892256 | Moschamindole,1TBDMS,isomer #1 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCNC(=O)C2C3=C54)=CC=C1O[Si](C)(C)C(C)(C)C | 3841.7 | Semi standard non polar | 33892256 | Moschamindole,1TBDMS,isomer #2 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C2C3=C54)=CC=C1O | 3726.6 | Semi standard non polar | 33892256 | Moschamindole,1TBDMS,isomer #3 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCNC(=O)C42)=CC=C1O | 3850.0 | Semi standard non polar | 33892256 | Moschamindole,2TBDMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCNC(=O)C42)=CC=C1O[Si](C)(C)C(C)(C)C | 3997.3 | Semi standard non polar | 33892256 | Moschamindole,2TBDMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCNC(=O)C42)=CC=C1O[Si](C)(C)C(C)(C)C | 3934.8 | Standard non polar | 33892256 | Moschamindole,2TBDMS,isomer #2 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C2C3=C54)=CC=C1O[Si](C)(C)C(C)(C)C | 3898.4 | Semi standard non polar | 33892256 | Moschamindole,2TBDMS,isomer #2 | COC1=CC(C2OC3=CC=C4[NH]C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C2C3=C54)=CC=C1O[Si](C)(C)C(C)(C)C | 3962.7 | Standard non polar | 33892256 | Moschamindole,2TBDMS,isomer #3 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C42)=CC=C1O | 3883.6 | Semi standard non polar | 33892256 | Moschamindole,2TBDMS,isomer #3 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C42)=CC=C1O | 3959.7 | Standard non polar | 33892256 | Moschamindole,3TBDMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C42)=CC=C1O[Si](C)(C)C(C)(C)C | 4046.9 | Semi standard non polar | 33892256 | Moschamindole,3TBDMS,isomer #1 | COC1=CC(C2OC3=C4C5=C(C=C3)N([Si](C)(C)C(C)(C)C)C=C5CCN([Si](C)(C)C(C)(C)C)C(=O)C42)=CC=C1O[Si](C)(C)C(C)(C)C | 4165.6 | Standard non polar | 33892256 |
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