| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:28 UTC |
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| Update date | 2019-11-26 03:10:45 UTC |
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| Primary ID | FDB014787 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Hebevinoside III |
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| Description | Hebevinoside III belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on Hebevinoside III. |
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| CAS Number | 89203-39-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3,4,5-Trihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetic acid | HMDB | | Hebevinoside III | db_source |
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| Predicted Properties | |
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| Chemical Formula | C43H70O13 |
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| IUPAC name | (3,4,5-trihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate |
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| InChI Identifier | InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3 |
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| InChI Key | ZSGIZQTTWRMUOQ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O |
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| Average Molecular Weight | 795.0081 |
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| Monoisotopic Molecular Weight | 794.481642326 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroidal glycosides |
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| Direct Parent | Cucurbitacin glycosides |
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| Alternative Parents | |
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| Substituents | - Cucurbitacin glycoside skeleton
- Cucurbitacin skeleton
- Triterpenoid
- 7-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- 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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| Disposition | Route of exposure: Biological location: Source: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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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 64.96%; H 8.87%; O 26.16% | DFC |
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| Melting Point | Mp 204-205° (as hepta-Ac) | 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 | [a]20D +89 (c, 0.058 in MeOH) | DFC |
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| Spectroscopic UV Data | [neutral] lmax (MeOH) (Berdy) | DFC |
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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 | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Hebevinoside III, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hebevinoside III, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hebevinoside III, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hebevinoside III, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hebevinoside III, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hebevinoside III, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Hebevinoside III, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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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 | splash10-05be-1100497800-2a4e1ed6de46c3c16fb1 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0100944100-cbfe0cb2e7254e0f9f53 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1110911000-cbb2a3cc0d38b45ecf5f | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-9200143600-82e2a0dd21729692b45d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9100353100-c55c95cfd36bb36cdb87 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100610000-c1d01571dd821b259d22 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000000900-590be42f3bbabdbe5173 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-8100135900-8f5e4237eb8cb2ab0eae | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000003300-ba4f377d150bba70b57e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000654900-35207e29b1d8990162a5 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2100920100-e670584c015db1a24a2e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-017i-6800900100-225cebdc9cdf0cd24436 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 26503828 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 53463009 |
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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 | HMDB35982 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JMD13-T:JVT37-Q |
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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 | C00023918 |
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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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