Dataset

Apigenin-6-C-glucoside-7-O-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302844 contains the MS2 mass spectrum of Apigenin-6-C-glucoside-7-O-glucoside 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 OC[C@H]1O[C@@H](OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key HGUVPEBGCAVWID-KETMJRJWSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 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-RIKEN-PR302844
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:18.595522
MetadataModified 2024-01-11T20:39:18.784289
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08064 KEGG Ligand
ZINC000004097454 ZINC
DTXSID10174201 EPA CompTox Dashboard
HY-N5083 MedChemExpress
J94.482C Nikkaji
60022856 NMRShiftDB
CHEMBL4640510 ChEMBL
LMPK12110292 LipidMaps
PD165996 ProbesDrugs
20310-89-8 ACToR
SCHEMBL2489122 SureChEMBL
3081Z76OX9 FDA SRS
14764780 PubChem: Thomson Pharma
441381 PubChem
75439 ChEBI
MTBLC75439 Metabolights
CB7131756 ChemicalBook
171750 Brenda
The data in this table is sourced from UniChem at EBI.