| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:12 UTC |
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| Update date | 2019-11-26 03:19:20 UTC |
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| Primary ID | FDB020710 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Hypochoeroside A |
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| Description | Hypochoeroside a belongs to germacranolides and derivatives class of compounds. Those are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Hypochoeroside a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hypochoeroside a can be found in endive, which makes hypochoeroside a a potential biomarker for the consumption of this food product. |
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| CAS Number | 123693-85-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C21H32O9 |
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| IUPAC name | 9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one |
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| InChI Identifier | InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+ |
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| InChI Key | CPKWYFUGBHLPGR-SXFWLWNESA-N |
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| Isomeric SMILES | CC1C2C(OC1=O)\C=C(C)\C(O)C\C=C(C)\CC2OC1OC(CO)C(O)C(O)C1O |
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| Average Molecular Weight | 428.4734 |
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| Monoisotopic Molecular Weight | 428.204632622 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Terpene lactones |
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| Direct Parent | Germacranolides and derivatives |
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| Alternative Parents | |
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| Substituents | - Germacranolide
- Terpene glycoside
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Polyol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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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 | splash10-0401-0091600000-f10de2d6056dfa405183 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0591000000-1b95bf3ddb715ac7a571 | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2490000000-523e855cf48f3451097f | 2019-02-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0283900000-2e2f91f77f2bcc5bc1ff | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-1191100000-9f0dcd8e24a31aa91fbf | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-1090000000-bfb9736444e3dff6c75f | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000t-0090200000-ab7f005f1c85f48046b4 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-fdd2fd1ae8372b11e698 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053s-1190000000-b036497d43896b6ec3ff | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-e793d8df01e1735de1f2 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05ot-5195500000-7455b0b88a321ae1c1f6 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4m-5192000000-52218d9bb9b9bf87f7b7 | 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 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | KDX76-K:MXC34-B |
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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 | C00030504 |
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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 | 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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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