EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185487 - (2S)-1-hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

ChEBI IDCHEBI:185487
ChEBI Name(2S)-1-hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H78O7
Net Charge0
Average Mass743.123
Monoisotopic Mass742.57475
SMILESCCCCCc1cc(C)c(CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCc2oc(CCCCC)c(C)c2C)o1
InChIInChI=1S/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-16-17-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-15-13-11-10-12-14-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3/t41-/m0/s1
InChIKeyJCPQAHVULCUDFY-RWYGWLOXSA-N
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2S)-1-hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate (CHEBI:185487) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentyluran-2-yl)nonanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentyluran-2-yl)tridecanoate
Manual XrefsDatabases
74878156ChemSpider
HMDB0116444HMDB