Dataset

Spiraeoside

This MassBank record with Accession MSBNK-BS-BS003310 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-BS003310
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:58.318903
MetadataModified 2024-01-11T12:34:58.472278
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
CB4778149 ChemicalBook
MCULE-3523271321 Mcule
DTXSID00174078 EPA CompTox Dashboard
ZINC000004349687 ZINC
J94.563C Nikkaji
75839 ChEBI
5320844 PubChem
PD166756 ProbesDrugs
LMPK12112184 LipidMaps
16223042 PubChem: Thomson Pharma
20229-56-5 ACToR
SCHEMBL1155660 SureChEMBL
K2B74751XI FDA SRS
174045 Brenda
25125 Brenda
83696 Brenda
49391 Brenda
MTBLC75839 Metabolights
49390 Brenda
14809281 PubChem: Thomson Pharma
MolPort-006-069-272 MolPort
HMDB0037932 Human Metabolome Database
138081 Brenda
13691 Brenda
CHEMBL402947 ChEMBL
60023819 NMRShiftDB
36095549 eMolecules
30512689 eMolecules
The data in this table is sourced from UniChem at EBI.