Dataset

3-Rha-7-Rha Kaempferol (NMR)

This MassBank record with Accession MSBNK-BS-BS001024 contains the MS mass spectrum of 3-Rha-7-Rha Kaempferol (NMR) with the InChIkey PUPKKEQDLNREIM-QNSQPKOQSA-N.

Chemical Info

InChI	InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI Key	PUPKKEQDLNREIM-QNSQPKOQSA-N
Molecular Formula	C27H30O14
Exact Mass	578.164 g/mol

Data and Resources

3-Rha-7-Rha Kaempferol (NMR)HTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001024
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:58.715222
MetadataModified	2024-01-11T12:34:58.880774
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
50331856	BindingDB
HY-N0628	MedChemExpress
ZINC000004216676	ZINC
DTXSID90197458	EPA CompTox Dashboard
MCULE-1484262911	Mcule
68883	ChEBI
MolPort-001-740-725	MolPort
HMDB0037438	Human Metabolome Database
10469492	eMolecules
J94.496C	Nikkaji
MTBLC68883	Metabolights
MTBLC133236	Metabolights
16782650	PubChem: Thomson Pharma
482-38-2	ACToR
SCHEMBL571402	SureChEMBL
LMPK12111865	LipidMaps
PD019285	ProbesDrugs
60022298	NMRShiftDB
5486199	PubChem
VPV01U3R59	FDA SRS
12015835	PubChem: Drugs of the Future
CHEMBL251766	ChEMBL
C16981	KEGG Ligand
The data in this table is sourced from UniChem at EBI.