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CHEBI:165392 - 35S-Methylokadaic acid 7-hexadecanoate

ChEBI IDCHEBI:165392
ChEBI Name35S-Methylokadaic acid 7-hexadecanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H100O14
Net Charge0
Average Mass1057.457
Monoisotopic Mass1056.71131
SMILESC=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5OC(=O)CCCCCCCCCCCCCCC)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCC1C)OCCCC2C
InChIInChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+
InChIKeyKZFKUHIFDVFMKF-OCEACIFDSA-N
ChEBI Ontology
Outgoing Relation(s)
35S-Methylokadaic acid 7-hexadecanoate (CHEBI:165392) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
3-[2-[(E)-4-[2-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hexadecanoyloxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
Manual XrefsDatabases
4946428ChemSpider
HMDB0030443HMDB
Registry NumbersSources
CAS:97564-96-0ChemIDplus