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CHEBI:215768 - (5S,8S,9S,12R)-21-chloro-5,9-dihydroxy-12,20-dimethoxy-6,8,16-trimethyl-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione

ChEBI IDCHEBI:215768
ChEBI Name(5S,8S,9S,12R)-21-chloro-5,9-dihydroxy-12,20-dimethoxy-6,8,16-trimethyl-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H34ClNO6
Net Charge0
Average Mass492.012
Monoisotopic Mass491.20747
SMILESCOc1cc2cc(c1Cl)NC(=O)C[C@H](O)C(C)=C[C@H](C)[C@@H](O)CC(=O)[C@H](OC)C=CC=C(C)C2
InChIInChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/t16-,20-,21-,23+/m0/s1
InChIKeyFDXIJEQRVYBNHT-NGXQKHRBSA-N
Species of MetaboliteComponentSourceComments
Actinosynnema pretiosum (ncbitaxon:42197) - PubMed (32484951)
ChEBI Ontology
Outgoing Relation(s)
(5S,8S,9S,12R)-21-chloro-5,9-dihydroxy-12,20-dimethoxy-6,8,16-trimethyl-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione (CHEBI:215768) is a azamacrocycle (CHEBI:52898)
(5S,8S,9S,12R)-21-chloro-5,9-dihydroxy-12,20-dimethoxy-6,8,16-trimethyl-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione (CHEBI:215768) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(5S,8S,9S,12R)-21-chloro-5,9-dihydroxy-12,20-dimethoxy-6,8,16-trimethyl-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione