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CHEBI:212827 - MaduropeptinChromophore

ChEBI IDCHEBI:212827
ChEBI NameMaduropeptinChromophore
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H39ClN2O11
Net Charge0
Average Mass747.197
Monoisotopic Mass746.22424
SMILESCOc1ccc2c(Cl)c1O[C@H]1C#CC=C(C#CC3=CC[C@H](O)[C@]31OC1OCC(NC(=O)c3c(C)ccc(C)c3O)C(C)(O)C1O)C1CN1C(=O)C[C@@H]2O
InChIInChI=1S/C39H39ClN2O11/c1-19-8-9-20(2)33(46)31(19)36(48)41-27-18-51-37(35(47)38(27,3)49)53-39-22(12-15-28(39)44)11-10-21-6-5-7-29(39)52-34-26(50-4)14-13-23(32(34)40)25(43)16-30(45)42-17-24(21)42/h6,8-9,12-14,24-25,27-29,35,37,43-44,46-47,49H,15-18H2,1-4H3,(H,41,48)/t24?,25-,27?,28-,29-,35?,37?,38?,39+,42?/m0/s1
InChIKeyCOWXNEIUEWGAHQ-ONTSYJIRSA-N
Species of MetaboliteComponentSourceComments
Actinomadura madurae (ncbitaxon:1993) - DOI (10.1021/ja00099a071)
ChEBI Ontology
Outgoing Relation(s)
MaduropeptinChromophore (CHEBI:212827) is a azamacrocycle (CHEBI:52898)
MaduropeptinChromophore (CHEBI:212827) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
N-[6-[[(7S,14S,15R,16S)-25-chloro-7,16-dihydroxy-11-methoxy-5-oxo-13-oxa-4-azapentacyclo[12.7.3.18,12.02,4.015,19]pentacosa-1(22),8(25),9,11,18-pentaen-20,23-diyn-15-yl]oxy]-4,5-dihydroxy-4-methyloxan-3-yl]-2-hydroxy-3,6-dimethylbenzamide