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CHEBI:208039 - BE-29602

ChEBI IDCHEBI:208039
ChEBI NameBE-29602
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SubmitterMetaboLights
DownloadsMolfile
FormulaC45H62O16
Net Charge0
Average Mass858.975
Monoisotopic Mass858.40379
SMILESCCCCC/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/CC(O)/C=C/C=C/CCCCC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C45H62O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h11-20,22-25,30,33-34,38-44,46-49,52-55H,3-10,21,26-28H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t30?,33-,34-,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1
InChIKeyWHBQKCNBNMZYEO-PLWKMCCUSA-N
Species of MetaboliteComponentSourceComments
Coprinopsis atramentaria (ncbitaxon:71694) - PubMed (8609074)
ChEBI Ontology
Outgoing Relation(s)
BE-29602 (CHEBI:208039) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name 
[(3S,3'R,4'R,5'R,6'R)-5'-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzouran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Manual XrefsDatabases
8852405ChemSpider