Dataset
Limocitrin
Chemical Info
InChI | InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 |
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SMILES | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O |
InChI Key | IBXCKSUZOFKGSB-UHFFFAOYSA-N |
Molecular Formula | C17H14O8 |
Exact Mass | 346.069 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-BML01619 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:26:36.861596 |
MetadataModified | 2024-01-11T22:26:37.086547 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL452488 | ChEMBL |
10531241 | eMolecules |
HMDB0029516 | Human Metabolome Database |
CB11441784 | ChemicalBook |
168450 | ChEBI |
ZINC000005999143 | ZINC |
DTXSID80197629 | EPA CompTox Dashboard |
LMPK12113241 | LipidMaps |
MCULE-8971452449 | Mcule |
5489485 | PubChem |
60022546 | NMRShiftDB |
14900605 | PubChem: Thomson Pharma |
489-33-8 | ACToR |
J11.766H | Nikkaji |
SCHEMBL3688642 | SureChEMBL |
The data in this table is sourced from UniChem at EBI. |