EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:214058 - MC-KynAba

ChEBI IDCHEBI:214058
ChEBI NameMC-KynAba
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H68N8O13
Net Charge0
Average Mass1001.148
Monoisotopic Mass1000.49058
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CC)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/C51H68N8O13/c1-10-36-48(66)55-37(21-20-27(2)24-28(3)41(72-9)25-33-16-12-11-13-17-33)29(4)44(62)56-38(50(68)69)22-23-42(61)59(8)32(7)47(65)53-31(6)46(64)57-39(26-40(60)34-18-14-15-19-35(34)52)49(67)58-43(51(70)71)30(5)45(63)54-36/h11-21,24,28-31,36-39,41,43H,7,10,22-23,25-26,52H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,66)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-20?,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,41-,43+/m0/s1
InChIKeyRLKQRHBFVMIWTE-BHNQSNMOSA-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-KynAba (CHEBI:214058) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-15-ethyl-18-[(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