| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:40 UTC |
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| Update date | 2019-11-26 03:04:59 UTC |
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| Primary ID | FDB011489 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Cadabicine |
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| Description | Cadabicine belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Cadabicine is a very strong basic compound (based on its pKa). Cadabicine has been detected, but not quantified in, fruits. This could make cadabicine a potential biomarker for the consumption of these foods. |
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| CAS Number | 99964-83-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C25H29N3O4 |
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| IUPAC name | (8E,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.1³,⁷]nonacosa-1(26),3(29),4,6,8,22,24,27-octaene-10,21-dione |
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| InChI Identifier | InChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8+ |
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| InChI Key | QBKGCCSZLPZTIE-INOXDZRUSA-N |
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| Isomeric SMILES | OC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 |
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| Average Molecular Weight | 435.5155 |
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| Monoisotopic Molecular Weight | 435.215806431 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Macrolactams |
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| Sub Class | Not Available |
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| Direct Parent | Macrolactams |
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| Alternative Parents | |
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| Substituents | - Macrolactam
- Diaryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Amino acid or derivatives
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Secondary aliphatic amine
- Ether
- Secondary amine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 68.95%; H 6.71%; N 9.65%; O 14.69% | DFC |
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| Melting Point | Mp 270-272° dec. | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | 30777002 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 6442583 |
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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 | HMDB33451 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GPM23-D:GPM23-D |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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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 | |
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