| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 00:06:48 UTC |
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| Update Date | 2016-11-09 01:18:34 UTC |
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| Accession Number | CHEM027951 |
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| Identification |
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| Common Name | Avenacoside B |
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| Class | Small Molecule |
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| Description | Constituent of Avena sativa (oats). Avenacoside B is found in oat and cereals and cereal products. |
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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 | Not Available |
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| Chemical Formula | C57H92O28 |
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| Average Molecular Mass | 1225.324 g/mol |
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| Monoisotopic Mass | 1224.578 g/mol |
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| CAS Registry Number | 35920-91-3 |
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| IUPAC Name | 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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| Traditional Name | 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 |
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| InChI Identifier | InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19-61)80-52)81-50-43(71)38(66)34(62)22(2)75-50/h6,21-22,24-53,58-73H,7-20H2,1-5H3 |
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| InChI Key | FINVSZXHUNAWLI-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
- Furospirostane-skeleton
- Triterpenoid
- Spirostane skeleton
- Oligosaccharide
- Delta-5-steroid
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Polyol
- Acetal
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen 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, Negative | splash10-0c03-7790132202-ee8577d3c8b3c4c569f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-5960240411-05785b21962700849146 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-3903140101-9a4202c16e76e94d1843 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-3590000000-1ea484b0a72a427d0c3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ckd-7920000000-a20c194f7e7cb2db980f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bta-9400000032-fe479c2254f728829c34 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bvm-9160180512-7966d067d9de098b1cbe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-07dp-6120390504-e4201dc84ae67a9a510b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-092d-4221490323-d7d4203a7bdb9480218f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-5490000001-28859d7cdc033b1bd334 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00or-9850010004-a5cd40fd029f90e004ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054k-9810000000-dea8f2565d9ca5b8085a | 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 | | 1D NMR | 1H 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 | HMDB0033802 |
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| FooDB ID | FDB011965 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00003565 |
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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 | 131751489 |
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| Kegg Compound ID | C08888 |
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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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