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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name DG(13M5/13D5/0:0)
ChEBI ID CHEBI:169750
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H86O7
Net Charge 0
Average Mass 799.231
Monoisotopic Mass 798.63736
InChI InChI=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
InChIKey JRIGPNIBCLRVKO-GWHBCOKCSA-N
SMILES O1C(CCCCCCCCCCCCC(O[C@H](COC(=O)CCCCCCCCCCCCC=2OC(CCCCC)=CC2C)CO)=O)=C(C(=C1CCCCC)C)C
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 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 Xrefs Databases
74878130 ChemSpider
HMDB0116418 HMDB
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