Dataset
Sissotrine
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 |
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SMILES | COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O |
InChI Key | LFEUICHQZGNOHD-UHFFFAOYSA-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-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00186 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:26:54.828681 |
MetadataModified | 2024-01-11T22:26:55.004771 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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MCULE-5786116593 | Mcule |
SCHEMBL21013018 | SureChEMBL |
HMDB0033990 | Human Metabolome Database |
5358913 | PubChem |
5928-26-7 | ACToR |
60024539 | NMRShiftDB |
CHEMBL1405026 | ChEMBL |
30157472 | eMolecules |
The data in this table is sourced from UniChem at EBI. |