| SpectraBase Compound ID | 1OaGYuEgKW0 |
|---|---|
| InChI | InChI=1S/C22H20O15S.Na/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29;/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32);/q;+1/p-1/t15-,16-,19-,20+,22+;/m0./s1 |
| InChIKey | YNIQMBIKXJQIQA-FNWLFQBVSA-M |
| Mol Weight | 578.43 g/mol |
| Molecular Formula | C22H19NaO15S |
| Exact Mass | 578.034235 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3gf7xBl8ZSo |
|---|---|
| Name | Takakin 8-O-.beta.-D-glucuronide 2"-sodium sulphate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H19NaO15S |
| InChI | InChI=1S/C22H20O15S.Na/c1-33-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)17(18(14)34-13)35-22-20(37-38(30,31)32)16(27)15(26)19(36-22)21(28)29;/h2-7,15-16,19-20,22-23,25-27H,1H3,(H,28,29)(H,30,31,32);/q;+1/p-1/t15-,16-,19-,20+,22+;/m0./s1 |
| InChIKey | YNIQMBIKXJQIQA-FNWLFQBVSA-M |
| Molecular Weight | 578.429 g/mol |
| SMILES | [Na+].Oc1c2c(c(O[C@@]3(O[C@@]([C@]([C@@]([C@]3(OS([O-])(=O)=O)[H])(O)[H])(O)[H])(C(=O)O)[H])[H])c(c1)O)OC(=CC2=O)c1ccc(cc1)OC |
| SPLASH | splash10-0uxr-0709000000-363215eb0057e34115d5 |
| Source of Spectrum | H1-38-1403-3 |
| Synonyms | Takakin 8-O-.beta.-D-glucuronide 2''-sodium sulphate |
| Wiley ID | 756380 |