Dataset

Citric acid, 77-92-9.hmbc

Citric acid, 77-92-9

InChI	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES	O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key	KRKNYBCHXYNGOX-UHFFFAOYSA-N
Molecular Formula	C6H8O7
Exact Mass	192.120 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p12.s76.d443
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D443
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:47:59.980951
MetadataModified	2024-09-23T09:35:48.872186
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029 Temperature : 299.9591 K magnetic field strength : 11.749169218428053 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [6.99927697224392, 229.741377113779] number of data points : 10 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
MCULE-7981253226	Mcule
J2.824J	Nikkaji
10008628	NMRShiftDB
311	PubChem
CITRAC	CCDC
SCHEMBL842	SureChEMBL
19782904	PubChem
PD008874	ProbesDrugs
XF417D3PSL	FDA SRS
15322278	PubChem: Thomson Pharma
12262-73-6	ACToR
PA449021	PharmGKB
77-92-9	ACToR
MTBLC30769	Metabolights
110131	Brenda
131	Brenda
54493	Brenda
2478	Guide to Pharmacology
1714	Brenda
CB9854361	ChemicalBook
CB4127749	ChemicalBook
HMDB0000094	Human Metabolome Database
DTXSID3020332	EPA CompTox Dashboard
666	DrugCentral
ZINC000000895081	ZINC
88113319	PubChem
14672	BindingDB
CITRIC ACID	DailyMed
CITRIC ACID	rxnorm
CITRIC ACID, ANHYDROUS	rxnorm
CITRIC ACID MONOHYDRATE	rxnorm
CITRIC ACID MONOHYDRATE	clinicaltrials
ANHYDROUS CITRIC ACID	clinicaltrials
HY-N1428	MedChemExpress
CITRIC ACID	clinicaltrials
CITRIC ACID, ANHYDROUS	clinicaltrials
E-330	clinicaltrials
C00158	KEGG Ligand
DB04272	DrugBank
CHEMBL1261	ChEMBL
30769	ChEBI
CIT	PDBe
475729	eMolecules
The data in this table is sourced from UniChem at EBI.