| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:04 UTC |
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| Update date | 2019-11-26 03:12:15 UTC |
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| Primary ID | FDB015810 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 19-Hydroxycinnzeylanol 19-glucoside |
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| Description | 19-Hydroxycinnzeylanol 19-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 19-Hydroxycinnzeylanol 19-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 73613-34-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C26H42O13 |
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| IUPAC name | (1R,2R,3S,6S,7R,10R,11S,13R,14R)-3,7,10-trimethyl-11-(1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecane-2,6,9,11,13,14-hexol |
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| InChI Identifier | InChI=1S/C26H42O13/c1-11-5-6-22(33)19(3)9-24(35)20(4)21(32,10-23(19,34)26(20,36)25(22,39-24)17(11)31)12(2)8-37-18-16(30)15(29)14(28)13(7-27)38-18/h11-18,27-36H,5-10H2,1-4H3/t11-,12?,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,23+,24?,25+,26+/m0/s1 |
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| InChI Key | JDXUGCGESVBRHW-MFQYDCNLSA-N |
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| Isomeric SMILES | CC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)C[C@@]2(O)[C@@]3(C)CC4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C |
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| Average Molecular Weight | 562.6039 |
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| Monoisotopic Molecular Weight | 562.26254143 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 glycosides |
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| Direct Parent | Diterpene glycosides |
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| Alternative Parents | |
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| Substituents | - Diterpene glycoside
- Ryanodane diterpenoid
- Diterpenoid
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxepane
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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 | |
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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 | splash10-01pk-0005090000-2f0a33ec7f1bdff0d797 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-1109120000-0cdeee99d5b439d6d46d | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-5209010000-e65db089a4e6dd06a9ee | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1203190000-6bed7b80b77e918bf64f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03kc-5819160000-a1794f2a8a824b54420a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-9205000000-63adf9a1d525e85c609d | 2016-08-03 | 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 | HMDB36856 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LXL43-L:KJL64-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 | JWM27-L:KJL64-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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