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CHEBI:221904 - Endusamycin

ChEBI IDCHEBI:221904
ChEBI NameEndusamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H78O14
Net Charge0
Average Mass867.127
Monoisotopic Mass866.53916
SMILESCO[C@H]1CC[C@H](O[C@@H]2C[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O3)O[C@]2(C)[C@H]2CC[C@@H](C)C3(O[C@@H]([C@@H]4O[C@](O)(CO)[C@@H](C)C[C@H]4C)C[C@@H]3C)O2)O[C@@H]1C
InChIInChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-32(9)34(49)21-45(59-41)22-38(56-39-16-14-35(54-12)33(10)55-39)44(11,61-45)37-15-13-29(6)47(58-37)31(8)20-36(57-47)42-27(4)19-30(7)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,41-,42-,44-,45+,46-,47?/m1/s1
InChIKeyIXZQKHXEQYZXTP-ZUGBIHIRSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2921225)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Endusamycin (CHEBI:221904) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
(E,2S,4R,8S)-8-[(2S,3R,5S,7S,8R,9R)-7-hydroxy-2-[(2R,4S,6R,9R)-2-[(2R,3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid
Manual XrefsDatabases
10143600ChemSpider