Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
SMILES	Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O
InChI Key	BBNQQADTFFCFGB-UHFFFAOYSA-N
Exact Mass	256.210 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BBNQQADTFFCFGB-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/BBNQQADTFFCFGB-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:03.703219
MetadataModified	2024-09-23T09:20:44.121908
MetadataPublished	2024-01-25

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-CCP-3684 date : 20231212 starting time : 14.13 h instrument : spect label : CCP-3514 id : 287597 Solvent : DMSO

Data-Source Molecule ID	Data-Source
DTXSID4021214	EPA CompTox Dashboard
ZINC000003861633	ZINC
J3.859H	Nikkaji
HMDB0256928	Human Metabolome Database
YEQGIO	CCDC
67454	BindingDB
HY-N0571	MedChemExpress
C10395	KEGG Ligand
8645	ChEBI
CHEMBL294264	ChEMBL
490133	eMolecules
SCHEMBL33871	SureChEMBL
MCULE-4728464964	Mcule
30100945	NMRShiftDB
6683	PubChem
CB0715728	ChemicalBook
9TF	PDBe
33231	Brenda
MTBLC8645	Metabolights
81-54-9	ACToR
15196889	PubChem: Thomson Pharma
L1GT81LS6N	FDA SRS
PD000957	ProbesDrugs
The data in this table is sourced from UniChem at EBI.