Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
SMILES	O=Cc1ccccc1C
InChI Key	BTFQKIATRPGRBS-UHFFFAOYSA-N
Exact Mass	120.149 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BTFQKIATRPGRBS-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/BTFQKIATRPGRBS-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:04:10.988769
MetadataModified	2024-09-23T09:22:12.964998
MetadataPublished	2024-02-20

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-3709 date : 20240206 starting time : 22.24 h instrument : spect label : CCP-3539 id : 294254 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
10722	PubChem
PD158442	ProbesDrugs
Q7E5H6W6BG	FDA SRS
529-20-4	ACToR
SCHEMBL58273	SureChEMBL
14818158	PubChem: Thomson Pharma
MTBLC27434	Metabolights
124473	Brenda
C07214	KEGG Ligand
10024887	NMRShiftDB
CB8394583	ChemicalBook
120832	Brenda
HMDB0029636	Human Metabolome Database
24508	Brenda
61232	Brenda
3593	Brenda
152473	Brenda
13209	Brenda
55804	Brenda
CHEMBL1487138	ChEMBL
27434	ChEBI
479244	eMolecules
J6.680J	Nikkaji
MCULE-2830937302	Mcule
MolPort-000-871-244	MolPort
HY-Y0442	MedChemExpress
DTXSID1022051	EPA CompTox Dashboard
85648	BindingDB
ZINC000000896726	ZINC
The data in this table is sourced from UniChem at EBI.