Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 12:30:29 UTC |
---|
Update Date | 2021-09-26 23:07:05 UTC |
---|
HMDB ID | HMDB0253694 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Isosorbide 2-nitrate |
---|
Description | Isosorbide 2-nitrate 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 Isosorbide 2-nitrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isosorbide 2-nitrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isosorbide 2-nitrate 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. |
---|
Structure | OC1COC2C(COC12)O[N+]([O-])=O InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2 |
---|
Synonyms | Value | Source |
---|
Isosorbide 2-nitric acid | Generator |
|
---|
Chemical Formula | C6H9NO6 |
---|
Average Molecular Weight | 191.139 |
---|
Monoisotopic Molecular Weight | 191.042987014 |
---|
IUPAC Name | 6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate |
---|
Traditional Name | 6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1COC2C(COC12)O[N+]([O-])=O |
---|
InChI Identifier | InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2 |
---|
InChI Key | YWXYYJSYQOXTPL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Furofurans |
---|
Sub Class | Isosorbides |
---|
Direct Parent | Isosorbides |
---|
Alternative Parents | |
---|
Substituents | - Isosorbide
- Organic nitrate
- Tetrahydrofuran
- Alkyl nitrate
- Organic nitric acid or derivatives
- Secondary alcohol
- Organic nitro compound
- Dialkyl ether
- Ether
- Oxacycle
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic zwitterion
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Isosorbide 2-nitrate,1TMS,isomer #1 | C[Si](C)(C)OC1COC2C(O[N+](=O)[O-])COC12 | 1615.1 | Semi standard non polar | 33892256 | Isosorbide 2-nitrate,1TMS,isomer #1 | C[Si](C)(C)OC1COC2C(O[N+](=O)[O-])COC12 | 1529.4 | Standard non polar | 33892256 | Isosorbide 2-nitrate,1TMS,isomer #1 | C[Si](C)(C)OC1COC2C(O[N+](=O)[O-])COC12 | 2467.7 | Standard polar | 33892256 | Isosorbide 2-nitrate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1COC2C(O[N+](=O)[O-])COC12 | 1877.3 | Semi standard non polar | 33892256 | Isosorbide 2-nitrate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1COC2C(O[N+](=O)[O-])COC12 | 1745.2 | Standard non polar | 33892256 | Isosorbide 2-nitrate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1COC2C(O[N+](=O)[O-])COC12 | 2535.2 | Standard polar | 33892256 |
| Show more...
---|