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

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ChEBI Name 7-[2-Trifluoromethyl-4-(2-hydroxyphenyl)-1,3-dioxan-cis-5-yl]-hept-5z-enoic acid
ChEBI ID CHEBI:168382
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H21F3O5
Net Charge 0
Average Mass 374.356
Monoisotopic Mass 374.13411
InChI InChI=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
InChIKey ZWAVGFSZMACJHA-PMNBYGLBSA-N
SMILES FC(F)(F)[C@@H]1O[C@@]([C@@H](CO1)C/C=C\CCCC(O)=O)(C=2C(O)=CC=CC2)[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
4470881 ChemSpider
LSM-43903 LINCS
View more database links
Registry Number Type Source
106393-80-0 CAS Registry Number ChemIDplus