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CHEBI:222424 - MC-HilA

ChEBI IDCHEBI:222424
ChEBI NameMC-HilA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H69N7O12
Net Charge0
Average Mass924.106
Monoisotopic Mass923.50042
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)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/C47H69N7O12/c1-12-25(2)23-36-45(61)53-39(47(64)65)29(6)41(57)48-30(7)42(58)50-34(19-18-26(3)22-27(4)37(66-11)24-33-16-14-13-15-17-33)28(5)40(56)51-35(46(62)63)20-21-38(55)54(10)32(9)44(60)49-31(8)43(59)52-36/h13-19,22,25,27-31,34-37,39H,9,12,20-21,23-24H2,1-8,10-11H3,(H,48,57)(H,49,60)(H,50,58)(H,51,56)(H,52,59)(H,53,61)(H,62,63)(H,64,65)/b19-18+,26-22+/t25-,27-,28-,29-,30-,31+,34-,35+,36-,37-,39+/m0/s1
InChIKeyWWIGXTSAJMYWND-JSIJJRETSA-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-HilA (CHEBI:222424) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid