| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:06 UTC |
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| Update date | 2019-11-26 02:56:40 UTC |
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| Primary ID | FDB001778 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 7-Acetylintermedine |
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| Description | 7-acetylintermedine 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. 7-acetylintermedine is soluble (in water) and a very weakly acidic compound (based on its pKa). 7-acetylintermedine can be found in borage, which makes 7-acetylintermedine a potential biomarker for the consumption of this food product. |
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| CAS Number | 74243-01-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C17H27NO6 |
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| IUPAC name | [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
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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+/m1/s1 |
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| InChI Key | RKDOFSJTBIDAHX-CYHLAULCSA-N |
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| Isomeric 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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| Average Molecular Weight | 341.3994 |
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| Monoisotopic Molecular Weight | 341.183837601 |
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| Classification |
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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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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-0839000000-a2be6c5d4f2cc1b09606 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001m-6931000000-7192535d5d31f0be896f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000t-3900000000-50099b06ddeda965c4e7 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kg-3977000000-edfecea9808e48a11e83 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ke-2941000000-692082994b3cf64c66c4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01b9-9800000000-2b7fdc36c42ba6795daa | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0029000000-4d1ea9e866ba5dfc5610 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-008c-2988000000-2774c64b8a3c9c6c0812 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00e9-1900000000-12a8ff9900fbb723fbba | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3911000000-01d9be965fb43f765e4e | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-9820000000-e82a63b41a5cf391a290 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-108d8f10f5ed97f8c4de | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C16750 |
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| Pubchem Compound ID | 3035235 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | ACETYLINTERMEDINE|7-ACETYL-INTERMEDINE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00026163 |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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