| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 00:33:01 UTC |
|---|
| Update Date | 2016-11-09 01:18:43 UTC |
|---|
| Accession Number | CHEM028576 |
|---|
| Identification |
|---|
| Common Name | Avenacin A1 |
|---|
| Class | Small Molecule |
|---|
| Description | Isolated from oat (Avena sativa) root [DFC]. Avenacin A1 is found in oat and cereals and cereal products. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 12,13-Epoxy-3,18,21,23-tetrahydroxyoleanan-30-al | HMDB | | 21-O-(4-Methylaminobenzoyl), 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside] | HMDB | | 21-Formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoic acid | Generator |
|
|---|
| Chemical Formula | C55H83NO21 |
|---|
| Average Molecular Mass | 1094.242 g/mol |
|---|
| Monoisotopic Mass | 1093.546 g/mol |
|---|
| CAS Registry Number | 90547-90-3 |
|---|
| IUPAC Name | 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate |
|---|
| Traditional Name | 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.0¹,³.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]tricosan-20-yl 4-(methylamino)benzoate |
|---|
| SMILES | CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O |
|---|
| InChI Identifier | InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3 |
|---|
| InChI Key | CEZSTVGNCDXFGA-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of inorganic compounds known as alkali metal sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, and in which the heaviest atom not in an oxoanion is an alkali metal. |
|---|
| Kingdom | Inorganic compounds |
|---|
| Super Class | Mixed metal/non-metal compounds |
|---|
| Class | Alkali metal oxoanionic compounds |
|---|
| Sub Class | Alkali metal sulfites |
|---|
| Direct Parent | Alkali metal sulfites |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alkali metal sulfite
- Inorganic sodium salt
- Inorganic oxide
- Inorganic salt
|
|---|
| Molecular Framework | Not Available |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03ni-5300006309-5911b02cd6c567431bd7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0239-0300109606-91748b845143e4f247e6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02u9-3810115904-c70e42ff6a59412137bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03k9-8510005129-38da7d6ad11aca8dd846 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03g0-6900006306-5cad021975f4fe4491b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004r-3900004100-b8981c270fe0b2a62d3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-9300113005-d1b4a1aee337cbf68465 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-6900042000-2c60eacc87e5f9642157 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-9800000000-b1805902d719a875b168 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9100000002-8816e60a09073150d31a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-9200000002-4e00ae40b381a055d468 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0536-9110000324-151a52955af08f4b6e23 | 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 |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0034548 |
|---|
| FooDB ID | FDB013053 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | C00003502 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 131751579 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
