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CHEBI:229922 - dat(16:0/21:0(2me[s],3oh[s],4me[s],6me[s]))

ChEBI IDCHEBI:229922
ChEBI Namedat(16:0/21:0(2me[s],3oh[s],4me[s],6me[s]))
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H98O14
Net Charge0
Average Mass947.342
Monoisotopic Mass946.69566
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCC)[C@H](O)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C52H98O14/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(3)34-38(4)43(56)39(5)50(61)65-48-45(58)41(36-54)63-52(66-51-47(60)46(59)44(57)40(35-53)62-51)49(48)64-42(55)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-41,43-49,51-54,56-60H,6-36H2,1-5H3/t37-,38-,39-,40?,41?,43-,44+,45+,46?,47-,48?,49+,51+,52+/m0/s1
InChIKeyLREMFTCVZPDWBO-SEYKPDOFSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
dat(16:0/21:0(2me[s],3oh[s],4me[s],6me[s])) (CHEBI:229922) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethylhenicosanoate
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