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CHEBI:222407 - MC-EE

ChEBI IDCHEBI:222407
ChEBI NameMC-EE
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H65N7O16
Net Charge0
Average Mass984.070
Monoisotopic Mass983.44878
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCC(=O)O)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/C47H65N7O16/c1-24(22-25(2)35(70-8)23-30-12-10-9-11-13-30)14-15-31-26(3)40(60)52-34(46(66)67)16-19-36(55)54(7)29(6)43(63)48-28(5)42(62)51-33(18-21-38(58)59)45(65)53-39(47(68)69)27(4)41(61)50-32(44(64)49-31)17-20-37(56)57/h9-15,22,25-28,31-35,39H,6,16-21,23H2,1-5,7-8H3,(H,48,63)(H,49,64)(H,50,61)(H,51,62)(H,52,60)(H,53,65)(H,56,57)(H,58,59)(H,66,67)(H,68,69)/b15-14+,24-22+/t25-,26-,27-,28+,31-,32-,33-,34+,35-,39+/m0/s1
InChIKeyDRSTXSHKTFWNFL-CUTXYPRISA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (32272622)
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-EE (CHEBI:222407) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(2-carboxyethyl)-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