Dataset
Trans-Vaccenic acid
Chemical Info
InChI | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ |
---|---|
SMILES | C(C(C(C(C(C(/C(=C(/C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])\[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H] |
InChI Key | UWHZIFQPPBDJPM-BQYQJAHWSA-N |
Molecular Formula | C18H34O2 |
Exact Mass | 282.256 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS004001 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:15.002201 |
MetadataModified | 2024-01-11T12:34:15.185379 |
MetadataPublished | 2017-12-01 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CB4750132 | ChemicalBook |
HMDB0003231 | Human Metabolome Database |
MTBLC28727 | Metabolights |
5281127 | PubChem |
60019964 | NMRShiftDB |
PD018590 | ProbesDrugs |
GQ72OGU4EV | FDA SRS |
14775387 | PubChem: Thomson Pharma |
693-72-1 | ACToR |
62972-93-4 | ACToR |
143-25-9 | ACToR |
MolPort-006-112-294 | MolPort |
28727 | ChEBI |
C08367 | KEGG Ligand |
5750724 | eMolecules |
LMFA01030077 | LipidMaps |
HY-113427 | MedChemExpress |
ZINC000008221053 | ZINC |
J327.304K | Nikkaji |
SCHEMBL38907 | SureChEMBL |
J6.936A | Nikkaji |
The data in this table is sourced from UniChem at EBI. |