Dataset
Isosakuranin
Chemical Info
InChI | InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 |
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SMILES | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
InChI Key | KEEWIHDTSNESJZ-ZJHVPRRPSA-N |
Molecular Formula | C22H24O10 |
Exact Mass | 448.137 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-BS003636 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:35:23.703530 |
MetadataModified | 2024-01-11T12:35:23.880322 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
ZINC000238747844 | ZINC |
102004611 | PubChem |
60024580 | NMRShiftDB |
253901 | Brenda |
PD125268 | ProbesDrugs |
J2.487.159B | Nikkaji |
CHEMBL4550017 | ChEMBL |
168532 | ChEBI |
HY-N4296 | MedChemExpress |
LMPK12140336 | LipidMaps |
The data in this table is sourced from UniChem at EBI. |