Dataset
Kaempferol-7-neohesperidoside
Chemical Info
InChI | InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 |
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SMILES | O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O |
InChI Key | ZEJXENDZTYVXDP-CSJHBIPPSA-N |
Molecular Formula | C27H30O15 |
Exact Mass | 594.158 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00175 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:37:03.453810 |
MetadataModified | 2024-01-11T16:37:03.618520 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
MolPort-019-936-973 | MolPort |
ZINC000067902873 | ZINC |
MCULE-4216405029 | Mcule |
5483905 | PubChem |
35875951 | eMolecules |
LMPK12111871 | LipidMaps |
60029633 | NMRShiftDB |
PD150479 | ProbesDrugs |
29909747 | eMolecules |
16555183 | PubChem: Thomson Pharma |
31921-42-3 | ACToR |
17353-03-6 | ACToR |
J287.018E | Nikkaji |
HMDB0304563 | Human Metabolome Database |
The data in this table is sourced from UniChem at EBI. |