Dataset

Kaempferol-3-O-rutinoside

This MassBank record with Accession MSBNK-BS-BS003280 contains the MS2 mass spectrum of Kaempferol-3-O-rutinoside with the InChIkey RTATXGUCZHCSNG-QHWHWDPRSA-N.

Chemical Info

InChI	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES	O(C=1C(=C(C(=C(C1[H])[H])C=2OC=3C(=C(O[H])C(=C(O[H])C3C(=O)C2O[C@]4([H])O[C@]([H])(C(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[H])[H])[H])[H])[H]
InChI Key	RTATXGUCZHCSNG-QHWHWDPRSA-N
Molecular Formula	C27H30O15
Exact Mass	594.159 g/mol

Data and Resources

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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-BS003280
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:17.592338
MetadataModified	2024-01-11T12:33:17.762255
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL498879	ChEMBL
6859621	eMolecules
35875949	eMolecules
151058	Brenda
89359	Brenda
89235	Brenda
143458	Brenda
173642	Brenda
201852	Brenda
MTBLC69657	Metabolights
CB6690629	ChemicalBook
MCULE-3239674829	Mcule
60005884	NMRShiftDB
HY-N1475	MedChemExpress
ZINC000004349478	ZINC
69657	ChEBI
J254.147E	Nikkaji
SCHEMBL240355	SureChEMBL
HMDB0302426	Human Metabolome Database
LMPK12111734	LipidMaps
4056D20K3H	FDA SRS
5318767	PubChem
PD100252	ProbesDrugs
14862614	PubChem: Thomson Pharma
17650-84-9	ACToR
The data in this table is sourced from UniChem at EBI.