Dataset

Saponarin

This MassBank record with Accession MSBNK-BS-BS003665 contains the MS2 mass spectrum of Saponarin with the InChIkey HGUVPEBGCAVWID-KETMJRJWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])C5(C(C(C(C(O5)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])O[H])[H])[H])[H])O[H])[H])[H]
InChI Key HGUVPEBGCAVWID-KETMJRJWSA-N
Molecular Formula C27H30O15
Exact Mass 594.159 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-BS003665
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:08.580980
MetadataModified 2024-01-11T12:36:08.755389
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08064 KEGG Ligand
60022856 NMRShiftDB
14764780 PubChem: Thomson Pharma
3081Z76OX9 FDA SRS
SCHEMBL2489122 SureChEMBL
20310-89-8 ACToR
PD165996 ProbesDrugs
LMPK12110292 LipidMaps
CHEMBL4640510 ChEMBL
CB7131756 ChemicalBook
171750 Brenda
MolPort-039-339-115 MolPort
MTBLC75439 Metabolights
HY-N5083 MedChemExpress
DTXSID10174201 EPA CompTox Dashboard
ZINC000004097454 ZINC
J94.482C Nikkaji
75439 ChEBI
441381 PubChem
The data in this table is sourced from UniChem at EBI.