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	2025-02-09T08:50:52.683075
MetadataPublished	2017-12-01
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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