Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
SMILES CC(=O)c1c(O)cccc1O
InChI Key YPTJKHVBDCRKNF-UHFFFAOYSA-N
Exact Mass 152.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:01:24.763610
MetadataModified 2024-09-23T09:21:06.835805
MetadataPublished 2023-12-01
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3674

date : 20231128

starting time : 21.07 h

instrument : spect

label : CCP-3504

id : 285904

Solvent : DMSO

Data-Source Molecule ID Data-Source
71295 Brenda
HMDB0029660 Human Metabolome Database
CB9707858 ChemicalBook
69687 PubChem
20209859 NMRShiftDB
MCULE-4595729640 Mcule
PD158440 ProbesDrugs
88BO51G3Y2 FDA SRS
15120176 PubChem: Thomson Pharma
699-83-2 ACToR
SCHEMBL105807 SureChEMBL
476215 eMolecules
CHEMBL454739 ChEMBL
WAKHEW CCDC
9EQ PDBe
173644 ChEBI
DTXSID00220185 EPA CompTox Dashboard
ZINC000000157768 ZINC
HY-Y0106 MedChemExpress
50249071 BindingDB
J141.629D Nikkaji
The data in this table is sourced from UniChem at EBI.