Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
SMILES	O=Cc1ccc(cc1)C(=O)O
InChI Key	GOUHYARYYWKXHS-UHFFFAOYSA-N
Exact Mass	150.131 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GOUHYARYYWKXHS-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/GOUHYARYYWKXHS-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:00:30.469672
MetadataModified	2024-09-23T09:20:23.389759
MetadataPublished	2023-11-22

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-871 date : 20231121 starting time : 23.01 h instrument : spect label : CCP-839 id : 138075 Solvent : DMSO

Data-Source Molecule ID	Data-Source
CHEMBL113897	ChEMBL
HMDB0246430	Human Metabolome Database
ZINC000000151786	ZINC
J95.030K	Nikkaji
FORBZA	CCDC
DTXSID3027249	EPA CompTox Dashboard
2936	Brenda
SCHEMBL63361	SureChEMBL
619-66-9	ACToR
12088	PubChem
MTBLC191179	Metabolights
PD055783	ProbesDrugs
191179	ChEBI
14747882	PubChem: Thomson Pharma
CB7702071	ChemicalBook
48666	Brenda
3089	Brenda
20096809	NMRShiftDB
MCULE-2960554549	Mcule
UES4QRK36E	FDA SRS
479789	eMolecules
The data in this table is sourced from UniChem at EBI.