| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 02:49:30 UTC |
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| Update Date | 2016-11-09 01:19:18 UTC |
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| Accession Number | CHEM031659 |
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| Identification |
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| Common Name | Trigoneoside XIIIa |
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| Class | Small Molecule |
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| Description | Isolated from fenugreek. Trigoneoside XIIIa is found in herbs and spices and fenugreek. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (-)-Trigoneoside xiiia | HMDB |
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| Chemical Formula | C57H94O28 |
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| Average Molecular Mass | 1227.340 g/mol |
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| Monoisotopic Mass | 1226.593 g/mol |
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| CAS Registry Number | 290348-13-9 |
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| IUPAC Name | 2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
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| SMILES | CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3 |
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| InChI Key | GJVYYBVWPSQRTC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
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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 | Steroidal saponins |
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| Alternative Parents | |
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| Substituents | - Steroidal saponin
- Diterpene glycoside
- Furostane-skeleton
- Oligosaccharide
- 22-hydroxysteroid
- Diterpenoid
- Hydroxysteroid
- Delta-5-steroid
- Terpene glycoside
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Hemiacetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0k92-9160150225-a9866637d001d764a3a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0k92-7350380729-3df2380384e903fa676f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0rka-5541260519-f9ffc699924389d48330 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08i0-9880030006-b34c48aeef99a42c877c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08i1-4940020011-3035d90b9d7905cc7ca6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-3900020101-2a5e29aec86be79862e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0190000011-b5c93f9e370360ea6430 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-6940000000-6670407db25decbf7b22 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9500000412-bd3cb4e011a26ca7ee61 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-5395000020-8c8ffc467b1df03c6215 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-3945020104-a53d7150a742b9ed5231 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004m-9711000000-63de96489dc1ce186b2d | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0038313 |
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| FooDB ID | FDB017645 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00033445 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 85194599 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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