Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-23 17:10:43 UTC |
---|
Update Date | 2021-09-23 17:10:44 UTC |
---|
HMDB ID | HMDB0302358 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Amabiline |
---|
Description | Amabiline belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Amabiline is soluble (in water) and a very weakly acidic compound (based on its pKa). Amabiline can be found in borage, which makes amabiline a potential biomarker for the consumption of this food product. |
---|
Structure | [H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1 |
---|
Synonyms | Value | Source |
---|
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester | ChEBI | Butanoate, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester | Generator |
|
---|
Chemical Formula | C15H25NO4 |
---|
Average Molecular Weight | 283.3633 |
---|
Monoisotopic Molecular Weight | 283.178358293 |
---|
IUPAC Name | (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
---|
Traditional Name | amabiline |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O |
---|
InChI Identifier | InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1 |
---|
InChI Key | DRVWTOSBCBKXOR-WHOFXGATSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Not Available |
---|
Sub Class | Not Available |
---|
Direct Parent | Alkaloids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Alkaloid or derivatives
- Pyrrolizine
- Beta-hydroxy acid
- Fatty acid ester
- Hydroxy acid
- Fatty acyl
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary alcohol
- Pyrroline
- 1,2-diol
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Carboxylic acid derivative
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Amine
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 10V, Positive-QTOF | splash10-0089-0890000000-7e49f3a5689877ea8fe3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 20V, Positive-QTOF | splash10-00di-5910000000-dad169d37f1ffcd002e8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 40V, Positive-QTOF | splash10-00dj-9600000000-c8dd97db90e8a3ead586 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 10V, Negative-QTOF | splash10-00m0-1790000000-c4f31ef894e2d91a6658 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 20V, Negative-QTOF | splash10-07cl-2940000000-5e5fbfd258f381aae5b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 40V, Negative-QTOF | splash10-01b9-9300000000-d73392bce37dfe6305c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 10V, Positive-QTOF | splash10-001i-0190000000-6159bb2974b9b0984caa | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 20V, Positive-QTOF | splash10-00di-1920000000-8b27f1e116bffc7fb2aa | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 40V, Positive-QTOF | splash10-00dm-9510000000-2d3bb78068666eb20bae | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 10V, Negative-QTOF | splash10-014l-2910000000-2779e8ac9134af115f2c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 20V, Negative-QTOF | splash10-014i-2900000000-aa4dafe63caf805139db | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Amabiline 40V, Negative-QTOF | splash10-001j-9470000000-b7c86e952f087a42e785 | 2021-10-21 | Wishart Lab | View Spectrum |
|
---|