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CHEBI:214092 - MC-NfkR

ChEBI IDCHEBI:214092
ChEBI NameMC-NfkR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H73N11O14
Net Charge0
Average Mass1100.241
Monoisotopic Mass1099.53385
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)c2ccccc2NC=O)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C54H73N11O14/c1-29(25-30(2)43(79-8)26-35-15-10-9-11-16-35)20-21-37-31(3)46(69)62-40(52(75)76)22-23-44(68)65(7)34(6)49(72)59-33(5)48(71)63-41(27-42(67)36-17-12-13-18-38(36)58-28-66)51(74)64-45(53(77)78)32(4)47(70)61-39(50(73)60-37)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,37,39-41,43,45H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,58,66)(H,59,72)(H,60,73)(H,61,70)(H,62,69)(H,63,71)(H,64,74)(H,75,76)(H,77,78)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,37-,39-,40+,41-,43-,45+/m0/s1
InChIKeySFEHDORCXZBIOU-CFJCUTGNSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.3390/md11083025)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
MC-NfkR (CHEBI:214092) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(2-ormamidophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid