CHEBI:221904 - Endusamycin

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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 Endusamycin
ChEBI ID CHEBI:221904
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H78O14
Net Charge 0
Average Mass 867.127
Monoisotopic Mass 866.53916
InChI InChI=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
InChIKey IXZQKHXEQYZXTP-ZUGBIHIRSA-N
SMILES O=C(O)[C@H](C[C@H](C(=O)/C(=C/[C@@H]([C@H]1O[C@]2(O[C@@]([C@@H]3OC4(O[C@@H]([C@@H]5O[C@@](O)([C@@H](C)C[C@H]5C)CO)C[C@@H]4C)[C@H](C)CC3)(C)[C@@H](C2)O[C@@H]6O[C@@H]([C@@H](OC)CC6)C)C[C@@H]([C@H]1C)O)C)/C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
10143600 ChemSpider
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