| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:37 UTC |
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| Update date | 2019-11-26 03:17:54 UTC |
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| Primary ID | FDB019831 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Hydroxydestruxin B |
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| Description | Hydroxydestruxin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Hydroxydestruxin B is a very strong basic compound (based on its pKa). Hydroxydestruxin B has been detected, but not quantified in, herbs and spices. This could make hydroxydestruxin b a potential biomarker for the consumption of these foods. |
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| CAS Number | 250250-96-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C30H51N5O8 |
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| IUPAC name | (3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone |
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| InChI Identifier | InChI=1S/C30H51N5O8/c1-10-18(4)23-28(40)34(9)24(17(2)3)29(41)33(8)19(5)25(37)31-14-13-22(36)43-21(16-30(6,7)42)27(39)35-15-11-12-20(35)26(38)32-23/h17-21,23-24,42H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-/m0/s1 |
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| InChI Key | COCZASXGUADHMT-OCCJOITDSA-N |
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| Isomeric SMILES | [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC |
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| Average Molecular Weight | 609.7546 |
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| Monoisotopic Molecular Weight | 609.373763633 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Peptidomimetics |
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| Sub Class | Depsipeptides |
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| Direct Parent | Cyclic depsipeptides |
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| Alternative Parents | |
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| Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Macrolide
- Macrolactam
- Alpha-amino acid or derivatives
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Pyrrolidine
- Secondary carboxylic acid amide
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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 |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | 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 | Not Available |
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| Pubchem Compound ID | 85220065 |
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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 | HMDB40135 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GQN93-K:MCX35-M |
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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 | BQL97-B:MCX35-M |
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| Associated Foods |
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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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