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CHEBI:168382 - 7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic acid

ChEBI IDCHEBI:168382
ChEBI Name7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H21F3O5
Net Charge0
Average Mass374.355
Monoisotopic Mass374.13411
SMILES[H][C@]1(c2ccccc2O)O[C@@H](C(F)(F)F)OC[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)/b3-1-/t12-,16+,17+/m1/s1
InChIKeyZWAVGFSZMACJHA-PMNBYGLBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic acid (CHEBI:168382) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
(Z)-7-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(triluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
Manual XrefsDatabases
LSM-43903LINCS
4470881ChemSpider
Registry NumbersSources
CAS:106393-80-0ChemIDplus