Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 22:51:56 UTC |
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Update Date | 2022-11-23 22:29:21 UTC |
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HMDB ID | HMDB0259902 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Wortmannin |
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Description | 18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2(10),12(19),14-trien-3-yl acetate belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. Based on a literature review very few articles have been published on 18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2(10),12(19),14-trien-3-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Wortmannin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Wortmannin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C2CCC(=O)C2(C)CC1OC(C)=O)C3=O InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3 |
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Synonyms | Value | Source |
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18-(Methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0,.0,.0,]nonadeca-2(10),12(19),14-trien-3-yl acetic acid | Generator | 18-(Methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2(10),12(19),14-trien-3-yl acetic acid | Generator |
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Chemical Formula | C23H24O8 |
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Average Molecular Weight | 428.437 |
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Monoisotopic Molecular Weight | 428.147117733 |
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IUPAC Name | 18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadeca-2(10),12(19),14-trien-3-yl acetate |
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Traditional Name | wortmannin |
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CAS Registry Number | Not Available |
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SMILES | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C2CCC(=O)C2(C)CC1OC(C)=O)C3=O |
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InChI Identifier | InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3 |
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InChI Key | QDLHCMPXEPAAMD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Oxasteroids and derivatives |
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Direct Parent | Oxasteroids and derivatives |
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Alternative Parents | |
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Substituents | - 2-oxasteroid
- Naphthopyran
- Naphthofuran
- Naphthalene
- Furoic acid ester
- Furopyran
- Furoic acid or derivatives
- Aryl ketone
- Dicarboxylic acid or derivatives
- Pyran
- Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Ketone
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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 | 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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wortmannin,1TMS,isomer #1 | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C3=O)C2CC=C(O[Si](C)(C)C)C2(C)CC1OC(C)=O | 3131.7 | Semi standard non polar | 33892256 | wortmannin,1TMS,isomer #1 | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C3=O)C2CC=C(O[Si](C)(C)C)C2(C)CC1OC(C)=O | 2970.3 | Standard non polar | 33892256 | wortmannin,1TMS,isomer #1 | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C3=O)C2CC=C(O[Si](C)(C)C)C2(C)CC1OC(C)=O | 3917.7 | Standard polar | 33892256 | wortmannin,1TBDMS,isomer #1 | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C3=O)C2CC=C(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(C)=O | 3358.8 | Semi standard non polar | 33892256 | wortmannin,1TBDMS,isomer #1 | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C3=O)C2CC=C(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(C)=O | 3151.7 | Standard non polar | 33892256 | wortmannin,1TBDMS,isomer #1 | COCC1OC(=O)C2=COC3=C2C1(C)C1=C(C3=O)C2CC=C(O[Si](C)(C)C(C)(C)C)C2(C)CC1OC(C)=O | 4025.8 | Standard polar | 33892256 |
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