| 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 | FDB019832 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | beta-D-Glucosyloxydestruxin B |
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| Description | beta-D-Glucosyloxydestruxin B belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. beta-D-Glucosyloxydestruxin B is a very strong basic compound (based on its pKa). beta-D-Glucosyloxydestruxin B has been detected, but not quantified in, brassicas. This could make beta-D-glucosyloxydestruxin b a potential biomarker for the consumption of these foods. |
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| CAS Number | 333353-69-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C36H61N5O13 |
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| IUPAC name | (3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-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/C36H61N5O13/c1-10-19(4)25-33(50)40(9)26(18(2)3)34(51)39(8)20(5)30(47)37-14-13-24(43)52-22(32(49)41-15-11-12-21(41)31(48)38-25)16-36(6,7)54-35-29(46)28(45)27(44)23(17-42)53-35/h18-23,25-29,35,42,44-46H,10-17H2,1-9H3,(H,37,47)(H,38,48)/t19-,20-,21-,22+,23+,25-,26-,27+,28-,29+,35-/m0/s1 |
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| InChI Key | XPPQPHQJYKEZRT-LIXFPAATSA-N |
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| Isomeric SMILES | [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)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 | 771.8952 |
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| Monoisotopic Molecular Weight | 771.426587063 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. |
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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 glycodepsipeptides |
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| Alternative Parents | |
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| Substituents | - Cyclic glycodepsipeptide
- Macrolide lactam
- Macrolide
- Macrolactam
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Alpha-amino acid or derivatives
- Oxane
- Monosaccharide
- Tertiary carboxylic acid amide
- Pyrrolidine
- Secondary carboxylic acid amide
- Secondary alcohol
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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 | Not Available |
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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 | HMDB40136 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GQN93-K:MCX36-N |
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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:MCX36-N |
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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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