| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-17 19:14:28 UTC |
|---|
| Updated at | 2020-11-18 16:39:26 UTC |
|---|
| CannabisDB ID | CDB005151 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | Neoglucobrassicin |
|---|
| Description | Neoglucobrassicin, also known as MIMG, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Neoglucobrassicin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neoglucobrassicin has been detected, but not quantified in, several different foods, such as kohlrabis, broccoli, brassicas, cauliflowers, and capers. This could make neoglucobrassicin a potential biomarker for the consumption of these foods. Neoglucobrassicin is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1-Methoxy-3-indolylmethyl glucosinolate | HMDB | | 1-Methoxy-3-indolylmethylglucosinolate | HMDB | | 1-Methoxyindol-3-ylmethylglucosinolate | HMDB | | MIMG | HMDB | | N-Methoxyglucobrassicin | HMDB | | NGBS CPD | MeSH |
|
|---|
| Chemical Formula | C17H22N2O10S2 |
|---|
| Average Molecular Weight | 478.49 |
|---|
| Monoisotopic Molecular Weight | 478.0716 |
|---|
| IUPAC Name | {[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid |
|---|
| Traditional Name | [(E)-[2-(1-methoxyindol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid |
|---|
| CAS Registry Number | 5187-84-8 |
|---|
| SMILES | CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=CC=CC=C12 |
|---|
| InChI Identifier | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+ |
|---|
| InChI Key | PKKMITFKYRCCOL-QGOAFFKASA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | Alkylglucosinolates |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alkylglucosinolate
- Glycosyl compound
- S-glycosyl compound
- 3-alkylindole
- Indole
- Indole or derivatives
- Oxane
- Benzenoid
- Substituted pyrrole
- Monothioacetal
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Pyrrole
- Secondary alcohol
- Oxacycle
- Azacycle
- Polyol
- Organoheterocyclic compound
- Sulfenyl compound
- Organosulfur compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic nitrogen compound
- Primary alcohol
- Organopnictogen compound
- Organic oxide
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Role | Biological role: |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental 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 |
|
|---|
| Predicted Properties | [] |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Neoglucobrassicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0c01-9301500000-d2247ce6c0e0546630d5 | Spectrum | | Predicted GC-MS | Neoglucobrassicin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00o0-3263119000-a47e64f5b0b0fc458e80 | Spectrum |
|
|---|
