Dataset
Sissotrin
Chemical Info
InChI | InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 |
---|---|
SMILES | O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])([H])[H])=C(C2OC(=C1C=4C(=C(C(OC([H])([H])[H])=C(C4[H])[H])[H])[H])[H])[H])[H] |
InChI Key | LFEUICHQZGNOHD-RECXWPGBSA-N |
Molecular Formula | C22H22O10 |
Exact Mass | 446.121 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003318 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:35.364964 |
MetadataModified | 2024-01-11T12:34:35.527642 |
MetadataPublished | 2017-12-01 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
57273 | Brenda |
35263 | Brenda |
96246 | Brenda |
MTBLC28751 | Metabolights |
ZINC000004096693 | ZINC |
2F2SK16U1X | FDA SRS |
CHEMBL3426809 | ChEMBL |
190428 | Brenda |
J14.104F | Nikkaji |
MCULE-9785088399 | Mcule |
5280781 | PubChem |
85853630 | PubChem: Thomson Pharma |
60022414 | NMRShiftDB |
LMPK12050219 | LipidMaps |
531495 | eMolecules |
28751 | ChEBI |
C05376 | KEGG Ligand |
The data in this table is sourced from UniChem at EBI. |