| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:19:19 UTC |
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| Update Date | 2016-11-09 01:19:27 UTC |
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| Accession Number | CHEM032342 |
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| Identification |
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| Common Name | Fistuloside B |
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| Class | Small Molecule |
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| Description | Fistuloside B is found in onion-family vegetables. Fistuloside B is a constituent of Allium fistulosum (Welsh onion). |
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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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| 3-(3,5-Difluorophenyl)-2-(2-pyridinyl)acrylonitrile | HMDB |
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| Chemical Formula | C45H72O18 |
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| Average Molecular Mass | 901.042 g/mol |
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| Monoisotopic Mass | 900.472 g/mol |
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| CAS Registry Number | 142287-77-2 |
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| IUPAC Name | 2-{[3-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-{[3-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| SMILES | CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 |
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| InChI Identifier | InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3 |
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| InChI Key | HCWNBMHHBWNUPV-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
- Triterpenoid
- Spirostane skeleton
- Oligosaccharide
- 2-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- O-glycosyl compound
- Glycosyl compound
- Ketal
- Oxane
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Primary 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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| 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 | splash10-001r-2100520921-043412787261ce66799a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001u-2212982800-21ea787ec72bd7951682 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l6-9303581210-a7a076e6713aaa524802 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02cj-7600503890-e614ee74642196a39190 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-2901711530-5e04ed4950ae8a1f6564 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-8900510000-ccb5e30d2029a7a78422 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000100659-93cb8b2782112a9d2538 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0303230946-91de1434e5856d5f97d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zi0-9223004451-f76b7376bff83147ebed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000000190-537e09c4013e729a02a7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-054n-4100100190-01bb2c689118f9eed549 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054x-9000071340-afc1fb7ee3b2dafcf608 | 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 | HMDB0039004 |
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| FooDB ID | FDB018498 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | 191462 |
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| PubChem Compound ID | 131752506 |
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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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