Dataset

Citric acid, 77-92-9.dept

Citric acid, 77-92-9

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s76.d441
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D441
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataCreated 2024-04-22T16:47:26.406619
MetadataModified 2024-09-23T09:35:46.120246
MetadataPublished 2022-11-09 09:57:24
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029

Temperature : 300.0902 K

magnetic field strength : 11.74666647456691 Tesla

number of scans : 128 scans

nuclear magnetic resonance pulse sequence : deptsp135

Spectral Width : 200.734630327864

number of data points : 23 points

relaxation time measurement : 2 seconds

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