CHEBI:183996 - [(2r,3r,4s,5s,6r)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2s,3r)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate

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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 [(2r,3r,4s,5s,6r)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2s,3r)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
ChEBI ID CHEBI:183996
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information eMolecules:1745254, ZINC000000529951
Download Molfile XML SDF
Formula C34H60O13
Net Charge 0
Average Mass 676.841
Monoisotopic Mass 676.40339
InChI InChI=1S/C34H60O13/c1-5-7-9-10-11-12-13-14-15-16-18-20-29(40)46-32-31(44-25(4)37)28(23-42-24(3)36)45-34(43-22-27(39)26(38)21-35)33(32)47-30(41)19-17-8-6-2/h26-28,31-35,38-39H,5-23H2,1-4H3/t26-,27+,28-,31-,32+,33+,34-/m1/s1
InChIKey QGQSOVLOEOVNRW-KSHKLCIXSA-N
SMILES O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H](OC(=O)CCCCC)[C@@H]1OC[C@H](O)[C@H](O)CO)COC(=O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
ChEBI Ontology
Outgoing [(2r,3r,4s,5s,6r)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2s,3r)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate (CHEBI:183996) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
Manual Xref Database
29814626 ChemSpider
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