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CHEBI:222416 - MC-LE

ChEBI IDCHEBI:222416
ChEBI NameMC-LE
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H69N7O14
Net Charge0
Average Mass968.115
Monoisotopic Mass967.49025
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)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/C48H69N7O14/c1-25(2)22-36-46(64)54-40(48(67)68)29(6)42(60)51-34(19-21-39(57)58)45(63)50-33(17-16-26(3)23-27(4)37(69-10)24-32-14-12-11-13-15-32)28(5)41(59)52-35(47(65)66)18-20-38(56)55(9)31(8)44(62)49-30(7)43(61)53-36/h11-17,23,25,27-30,33-37,40H,8,18-22,24H2,1-7,9-10H3,(H,49,62)(H,50,63)(H,51,60)(H,52,59)(H,53,61)(H,54,64)(H,57,58)(H,65,66)(H,67,68)/b17-16+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,40+/m0/s1
InChIKeyOYGLUIQXUNEURB-BRMCJMJMSA-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-LE (CHEBI:222416) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid