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 12:50:06 UTC |
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Update Date | 2021-09-26 23:07:31 UTC |
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HMDB ID | HMDB0253931 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate |
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Description | 6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. Based on a literature review very few articles have been published on 6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s,3ar,6r,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate 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 | CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O InChI=1S/C14H18N2O7S/c1-2-24-13-8(4-3-5-15-13)14(17)22-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h3-5,9-13,15H,2,6-7H2,1H3 |
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Synonyms | Value | Source |
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6-(Nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylic acid | Generator | 6-(Nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulphanyl)-1,2-dihydropyridine-3-carboxylate | Generator | 6-(Nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulphanyl)-1,2-dihydropyridine-3-carboxylic acid | Generator | [(3S,3Ar,6R,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylic acid | Generator | [(3S,3Ar,6R,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulphanyl-1,2-dihydropyridine-3-carboxylate | Generator | [(3S,3Ar,6R,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulphanyl-1,2-dihydropyridine-3-carboxylic acid | Generator |
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Chemical Formula | C14H18N2O7S |
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Average Molecular Weight | 358.37 |
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Monoisotopic Molecular Weight | 358.083472102 |
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IUPAC Name | 6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate |
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Traditional Name | 6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl 2-(ethylsulfanyl)-1,2-dihydropyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O |
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InChI Identifier | InChI=1S/C14H18N2O7S/c1-2-24-13-8(4-3-5-15-13)14(17)22-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h3-5,9-13,15H,2,6-7H2,1H3 |
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InChI Key | ISKSFVDWBALXEP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Isosorbides |
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Direct Parent | Isosorbides |
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Alternative Parents | |
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Substituents | - Isosorbide
- Dihydropyridinecarboxylic acid derivative
- Dihydropyridine
- Hydropyridine
- Organic nitrate
- Alkyl nitrate
- Oxolane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Organic nitro compound
- Organic nitric acid or derivatives
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Azacycle
- Dialkylthioether
- Thioether
- Hemithioaminal
- Sulfenyl compound
- Organic 1,3-dipolar compound
- Allyl-type 1,3-dipolar organic compound
- Organic salt
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic cation
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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-2H]- | 205.628 | 30932474 | DeepCCS | [M+Na]+ | 181.918 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate | CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O | 4353.9 | Standard polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate | CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O | 2638.1 | Standard non polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate | CCSC1NC=CC=C1C(=O)OC1COC2C(COC12)O[N+]([O-])=O | 2671.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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[(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TMS,isomer #1 | CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C | 2810.8 | Semi standard non polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TMS,isomer #1 | CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C | 2604.5 | Standard non polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TMS,isomer #1 | CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C | 3994.0 | Standard polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TBDMS,isomer #1 | CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C(C)(C)C | 3031.5 | Semi standard non polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TBDMS,isomer #1 | CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C(C)(C)C | 2790.2 | Standard non polar | 33892256 | [(3S,3Ar,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-ethylsulfanyl-1,2-dihydropyridine-3-carboxylate,1TBDMS,isomer #1 | CCSC1C(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)=CC=CN1[Si](C)(C)C(C)(C)C | 4122.5 | Standard polar | 33892256 |
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