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CHEBI:169750 - DG(13M5/13D5/0:0)

Default Structure
ChEBI IDCHEBI:169750
ChEBI NameDG(13M5/13D5/0:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H86O7
Net Charge0
Average Mass799.231
Monoisotopic Mass798.63736
SMILESCCCCCc1cc(C)c(CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)o1
InChIInChI=1S/C50H86O7/c1-6-8-26-32-44-38-41(3)46(55-44)33-28-22-18-14-10-12-16-20-24-30-36-49(52)54-40-45(39-51)56-50(53)37-31-25-21-17-13-11-15-19-23-29-35-48-43(5)42(4)47(57-48)34-27-9-7-2/h38,45,51H,6-37,39-40H2,1-5H3/t45-/m0/s1
InChIKeyJRIGPNIBCLRVKO-GWHBCOKCSA-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)
DG(13M5/13D5/0:0) (CHEBI:169750) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
[(2S)-2-[13-(3,4-dimethyl-5-pentyluran-2-yl)tridecanoyloxy]-3-hydroxypropyl] 13-(3-methyl-5-pentyluran-2-yl)tridecanoate
Manual XrefsDatabases
74878130ChemSpider
HMDB0116418HMDB