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CHEBI:201693 - R176502

ChEBI IDCHEBI:201693
ChEBI NameR176502
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SubmitterMetaboLights
DownloadsMolfile
FormulaC47H67NO13
Net Charge0
Average Mass854.047
Monoisotopic Mass853.46124
SMILESCC/C=C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]1C
InChIInChI=1S/C47H67NO13/c1-11-12-13-14-17-36-31(6)39(59-41(52)22-21-40(51)48-42-34(49)19-20-35(42)50)26-47(56,61-36)33(8)44(54)32(7)45-37(57-9)18-15-16-27(2)23-29(4)43(53)30(5)24-28(3)25-38(58-10)46(55)60-45/h12-18,21-22,24-25,29-33,36-37,39,43-45,49,53-54,56H,11,19-20,23,26H2,1-10H3,(H,48,51)/b13-12+,17-14+,18-15+,22-21+,27-16+,28-24+,38-25-/t29-,30+,31+,32-,33-,36+,37-,39+,43-,44+,45+,47+/m0/s1
InChIKeyJXMDVHROXKUEAM-ZBMDCPOGSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (14763556)
ChEBI Ontology
Outgoing Relation(s)
R176502 (CHEBI:201693) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,4R,5S,6R)-6-[(1E,3E)-hexa-1,3-dienyl]-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate