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CHEBI:213199 - Kutzneride 9

ChEBI IDCHEBI:213199
ChEBI NameKutzneride 9
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47Cl2N7O12
Net Charge0
Average Mass852.726
Monoisotopic Mass851.26598
SMILESCOC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@@H](O)CC(=O)O)NC1=O
InChIInChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21-,25+,26-,27+,34-,37+/m0/s1
InChIKeyIURQCOHKGOZHQD-DGKNJCPKSA-N
Species of MetaboliteComponentSourceComments
Kutzneriaspecies 744 (ncbitaxon:345341) - PubMed (17190458)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kutzneride 9 (CHEBI:213199) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid
Manual XrefsDatabases
17257430ChemSpider