Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 17:09:50 UTC |
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Update Date | 2021-09-23 17:09:50 UTC |
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HMDB ID | HMDB0302356 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Acetyllycopsamine |
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Description | [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 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. Based on a literature review very few articles have been published on [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate. |
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Structure | CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1 |
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Synonyms | Value | Source |
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[(1R,7AR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid | Generator |
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Chemical Formula | C17H27NO6 |
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Average Molecular Weight | 341.3994 |
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Monoisotopic Molecular Weight | 341.183837601 |
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IUPAC Name | [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
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Traditional Name | [(7R,7aR)-7-(acetyloxy)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 |
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InChI Identifier | InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1 |
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InChI Key | RKDOFSJTBIDAHX-OFSOMGBPSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Alkaloids and derivatives |
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Alternative Parents | |
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Substituents | - Alkaloid or derivatives
- Pyrrolizine
- Beta-hydroxy acid
- Fatty acid ester
- N-alkylpyrrolidine
- Hydroxy acid
- Fatty acyl
- Dicarboxylic acid or derivatives
- Pyrroline
- Pyrrolidine
- Tertiary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- 1,2-diol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 10V, Positive-QTOF | splash10-001l-0839000000-a2be6c5d4f2cc1b09606 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 20V, Positive-QTOF | splash10-001m-6931000000-7192535d5d31f0be896f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 40V, Positive-QTOF | splash10-000t-3900000000-50099b06ddeda965c4e7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 10V, Negative-QTOF | splash10-00kg-3977000000-edfecea9808e48a11e83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 20V, Negative-QTOF | splash10-00ke-2941000000-692082994b3cf64c66c4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 40V, Negative-QTOF | splash10-01b9-9800000000-2b7fdc36c42ba6795daa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 10V, Positive-QTOF | splash10-00di-0029000000-4d1ea9e866ba5dfc5610 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 20V, Positive-QTOF | splash10-008c-2988000000-2774c64b8a3c9c6c0812 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 40V, Positive-QTOF | splash10-00e9-1900000000-12a8ff9900fbb723fbba | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 10V, Negative-QTOF | splash10-014i-3911000000-01d9be965fb43f765e4e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 20V, Negative-QTOF | splash10-0aor-9820000000-e82a63b41a5cf391a290 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Acetyllycopsamine 40V, Negative-QTOF | splash10-0a4l-9300000000-108d8f10f5ed97f8c4de | 2021-10-21 | Wishart Lab | View Spectrum |
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