CHEBI:205258 - BU-4794F

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 BU-4794F
ChEBI ID CHEBI:205258
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H58O16
Net Charge 0
Average Mass 854.943
Monoisotopic Mass 854.37249
InChI InChI=1S/C45H58O16/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/h7-20,22-25,30,33-34,38-44,46-49,52-55H,3-6,21,26-28H2,1-2H3/b9-7+,10-8+,13-11+,14-12+,17-15+,20-16+,22-18+,23-19+/t30?,33-,34?,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1
InChIKey JSBUKGAJQOVJAQ-FWXIESFESA-N
SMILES O=C(O[C@@H]1[C@@H](O)[C@]2(O[C@@H]([C@H]1O[C@@H]3OC([C@H](O)[C@@H]([C@H]3O)O)COC(=O)/C=C/C=C/C=C/CCC)CO)OCC=4C2=C(O)C=C(O)C4)/C=C/C=C/CC(O)/C=C/C=C/C=C/CCC
Metabolite of Species Details
Gilmaniella (NCBI:txid1819214) See: PubMed
ChEBI Ontology
Outgoing BU-4794F (CHEBI:205258) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name
[(3S,3'R,4'R,5'R,6'R)-5'-[(2S,3R,4S,5R)-6-[[(2E,4E,6E)-deca-2,4,6-trienoyl]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,12E)-7-hydroxyhexadeca-2,4,8,10,12-pentaenoate
Manual Xref Database
78437257 ChemSpider
View more database links