| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:49 UTC |
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| Update date | 2015-07-20 21:37:26 UTC |
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| Primary ID | FDB001061 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Glyciram |
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| Description | Glyciram belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Glyciram is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 53956-04-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C42H66NO16 |
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| IUPAC name | ammonium 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
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| InChI Identifier | InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p+1 |
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| InChI Key | ILRKKHJEINIICQ-UHFFFAOYSA-O |
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| Isomeric SMILES | [NH4+].CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(O)=O |
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| Average Molecular Weight | 840.9705 |
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| Monoisotopic Molecular Weight | 840.438160069 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. |
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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 | Triterpene saponins |
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| Alternative Parents | |
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| Substituents | - Triterpene saponin
- Triterpenoid
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Beta-hydroxy acid
- Cyclohexenone
- Hydroxy acid
- Pyran
- Oxane
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Polyol
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic cation
- 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 | |
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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 | splash10-00dr-0000904120-dd269c81d9ab89e765e1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000902000-01d593dce6eb2651416c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0000900000-4b6794383153a82dc6b6 | 2017-09-01 | 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 | 62074 |
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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 | HMDB29844 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BRB99-M:BRC00-H |
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| EAFUS ID | 1529 |
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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 | rw1026751 |
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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 | |
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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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