Dataset

6'-Malonyl-3-Glu Medicarpin (NMR)

This MassBank record with Accession MSBNK-BS-BS001021 contains the MS2 mass spectrum of 6'-Malonyl-3-Glu Medicarpin (NMR) with the InChIkey BQAJKXKYTQTBDK-PCHDOLKHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1
SMILES C1(=CC=C2C(=C1)OC[C@@]3([C@]2(OC4=C3C=CC(OC)=C4)[H])[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)COC(CC(=O)O)=O
InChI Key BQAJKXKYTQTBDK-PCHDOLKHSA-N
Molecular Formula C25H26O12
Exact Mass 518.142 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-BS001021
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:42.222396
MetadataModified 2024-01-11T12:34:42.391411
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C16224 KEGG Ligand
23724665 PubChem
70070061 NMRShiftDB
80391 ChEBI
J2.799.129G Nikkaji
ZINC000030730387 ZINC
The data in this table is sourced from UniChem at EBI.