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CHEBI:207298 - Kitacinnamycin H

ChEBI IDCHEBI:207298
ChEBI NameKitacinnamycin H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H80N10O12
Net Charge0
Average Mass1085.314
Monoisotopic Mass1084.59572
SMILESC/C=C/c1ccccc1/C=C/C(=O)N[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C56H80N10O12/c1-12-19-37-22-17-18-23-38(37)24-25-43(68)62-49-35(10)78-56(77)40(26-31(3)4)61-53(74)47(33(7)8)63-45(70)30-58-44(69)29-59-52(73)46(32(5)6)64-51(72)41(27-36-20-15-14-16-21-36)66(11)55(76)48(34(9)13-2)65-50(71)39(28-42(57)67)60-54(49)75/h12,14-25,31-35,39-41,46-49H,13,26-30H2,1-11H3,(H2,57,67)(H,58,69)(H,59,73)(H,60,75)(H,61,74)(H,62,68)(H,63,70)(H,64,72)(H,65,71)/b19-12+,25-24+/t34-,35-,39-,40+,41+,46-,47+,48+,49-/m1/s1
InChIKeyWJERMUZPRMHNHU-RLRVVSOISA-N
Species of MetaboliteComponentSourceComments
Kitasatospora (ncbitaxon:2063) - DOI (10.1039/c9sc00815b)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kitacinnamycin H (CHEBI:207298) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(E)-N-[(3S,6S,15R,18S,21S,24R,27R,28R)-24-(2-amino-2-oxoethyl)-18-benzyl-21-[(2R)-butan-2-yl]-19,28-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6,15-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-[2-[(E)-prop-1-enyl]phenyl]prop-2-enamide