Dataset
Caffeic acid 400 MHz in DMSOd6 NMR data.
Chemical Info
InChI | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ |
---|---|
SMILES | O=C(O)/C=C/C1=CC(O)=C(O)C=C1 |
InChI Key | QAIPRVGONGVQAS-DUXPYHPUSA-N |
Molecular Formula | C9H8O4 |
Exact Mass | 180.160 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p33.s189.d845 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D845 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-05-15T09:40:42.625159 |
MetadataModified | 2024-09-23T09:38:21.294055 |
MetadataPublished | 2023-12-21 14:26:13 |
Field | Value |
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No additional information available for this Dataset. |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL145 | ChEMBL |
DB01880 | DrugBank |
C01481 | KEGG Ligand |
16433 | ChEBI |
DHC | PDBe |
C01197 | KEGG Ligand |
22395875 | PubChem: Drugs of the Future |
476446 | eMolecules |
CAFFEIC ACID | DailyMed |
CAFFEIC ACID | rxnorm |
CB2281063 | ChemicalBook |
CAFFEIC ACID | clinicaltrials |
HY-N0172 | MedChemExpress |
ZINC000000058172 | ZINC |
LSM-43168 | LINCS |
426 | Brenda |
4375 | BindingDB |
689043 | PubChem |
CB6281061 | ChemicalBook |
202162 | Brenda |
11723 | Brenda |
109669 | Brenda |
12328 | Brenda |
12329 | Brenda |
166229 | Brenda |
1276 | Brenda |
10495 | Brenda |
MTBLC16433 | Metabolights |
FESNOG | CCDC |
MCULE-7843599914 | Mcule |
20039649 | NMRShiftDB |
5155 | Guide to Pharmacology |
J309.143K | Nikkaji |
J1.524E | Nikkaji |
HMDB0001964 | Human Metabolome Database |
PD000777 | ProbesDrugs |
U2S3A33KVM | FDA SRS |
501-16-6 | ACToR |
15171314 | PubChem: Thomson Pharma |
SCHEMBL23358 | SureChEMBL |
Caffeic-acid | Selleck |
71693-97-5 | ACToR |
The data in this table is sourced from UniChem at EBI. |