Dataset

D-(+)-Melezitose

This MassBank record with Accession MSBNK-RIKEN-PR100777 contains the MS2 mass spectrum of D-(+)-Melezitose with the InChIkey QWIZNVHXZXRPDR-WSCXOGSTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]([C@H](O)3)[C@@](CO)(O[C@H](CO)3)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2
InChI Key QWIZNVHXZXRPDR-WSCXOGSTSA-N
Molecular Formula C18H32O16
Exact Mass 504.169 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR100777
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:07.999644
MetadataModified 2025-02-09T18:38:29.290866
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL386007 ChEMBL
6731 ChEBI
C08243 KEGG Ligand
HY-N2340 MedChemExpress
MELEZT CCDC
J9.861B Nikkaji
T4T25QN29L FDA SRS
ZINC000006920403 ZINC
CB3314180 ChemicalBook
DTXSID20883458 EPA CompTox Dashboard
44398 Brenda
HMDB0011730 Human Metabolome Database
5575 Brenda
MTBLC6731 Metabolights
SCHEMBL131977 SureChEMBL
MCULE-5286662725 Mcule
92817 PubChem
60023492 NMRShiftDB
PD063619 ProbesDrugs
101833-69-6 ACToR
24434953 PubChem: Thomson Pharma
4775657 eMolecules
The data in this table is sourced from UniChem at EBI.