CHEBI:217336 - [(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate

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ChEBI Name [(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
ChEBI ID CHEBI:217336
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H61NO10
Net Charge 0
Average Mass 703.914
Monoisotopic Mass 703.42955
InChI InChI=1S/C39H61NO10/c1-12-30-27(7)32(48-34(42)17-16-33(40)41)21-39(47-11,50-30)29(9)36(44)28(8)37-31(46-10)15-13-14-22(2)18-24(4)35(43)25(5)19-23(3)20-26(6)38(45)49-37/h13-17,19-20,24-25,27-32,35-37,43-44H,12,18,21H2,1-11H3,(H2,40,41)/b15-13+,17-16+,22-14+,23-19+,26-20+/t24-,25+,27+,28-,29-,30-,31-,32-,35+,36+,37-,39-/m1/s1
InChIKey CDHGHPOTWUQUQJ-JPIBOOGESA-N
SMILES O=C1O[C@@H]([C@H](OC)C=CC=C(C[C@H]([C@@H]([C@H](C=C(C=C1C)C)C)O)C)C)[C@@H]([C@H](O)[C@H]([C@@]2(O[C@@H]([C@H](C)[C@@H](C2)OC(=O)/C=C/C(=O)N)CC)OC)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: DOI
ChEBI Ontology
Outgoing [(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate (CHEBI:217336) is a macrolide (CHEBI:25106)
IUPAC Name
[(2R,4R,5S,6R)-6-ethyl-2-[(2R,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9R,10S,11S,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate