Dataset

Spiraeoside

This MassBank record with Accession MSBNK-BS-BS003311 contains the MS2 mass spectrum of Spiraeoside with the InChIkey OIUBYZLTFSLSBY-HMGRVEAOSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H]
InChI Key OIUBYZLTFSLSBY-HMGRVEAOSA-N
Molecular Formula C21H20O12
Exact Mass 464.096 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-BS003311
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:03.648629
MetadataModified 2025-02-09T08:53:24.315240
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50362884 BindingDB
229829 Brenda
229830 Brenda
J94.563C Nikkaji
MCULE-3523271321 Mcule
DTXSID00174078 EPA CompTox Dashboard
CB4778149 ChemicalBook
14809281 PubChem: Thomson Pharma
CHEMBL402947 ChEMBL
5320844 PubChem
60023819 NMRShiftDB
PD166756 ProbesDrugs
16223042 PubChem: Thomson Pharma
K2B74751XI FDA SRS
20229-56-5 ACToR
SCHEMBL1155660 SureChEMBL
LMPK12112184 LipidMaps
36095549 eMolecules
30512689 eMolecules
174045 Brenda
49390 Brenda
13691 Brenda
138081 Brenda
HMDB0037932 Human Metabolome Database
ZINC000004349687 ZINC
MTBLC75839 Metabolights
49391 Brenda
83696 Brenda
25125 Brenda
75839 ChEBI
The data in this table is sourced from UniChem at EBI.