Dataset

Icariin

This MassBank record with Accession MSBNK-BS-BS003784 contains the MS2 mass spectrum of Icariin with the InChIkey TZJALUIVHRYQQB-XLRXWWTNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
InChI Key TZJALUIVHRYQQB-XLRXWWTNSA-N
Molecular Formula C33H40O15
Exact Mass 676.237 g/mol

Data and Resources

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-BS003784
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:56.661771
MetadataModified 2024-01-11T12:34:56.820361
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL553204 ChEMBL
C17555 KEGG Ligand
SAM001246560 NIH Clinical Collection
12015192 PubChem: Drugs of the Future
4775472 eMolecules
LMPK12112009 LipidMaps
ICARIIN rxnorm
ZINC000003960893 ZINC
HY-N0014 MedChemExpress
ICARIIN clinicaltrials
CB7345038 ChemicalBook
50027363 BindingDB
203493 Brenda
DB12052 DrugBank
5318997 PubChem
60030612 NMRShiftDB
PD000540 ProbesDrugs
14912917 PubChem: Thomson Pharma
SCHEMBL312615 SureChEMBL
15508550 PubChem: Thomson Pharma
LSM-3462 LINCS
VNM47R2QSQ FDA SRS
KUNPAM CCDC
78420 ChEBI
J15.942E Nikkaji
MCULE-2932284439 Mcule
The data in this table is sourced from UniChem at EBI.