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CHEBI:222431 - MC-HilAba

ChEBI IDCHEBI:222431
ChEBI NameMC-HilAba
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H71N7O12
Net Charge0
Average Mass938.133
Monoisotopic Mass937.51607
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](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/C48H71N7O12/c1-12-26(3)24-37-46(62)54-40(48(65)66)30(7)42(58)50-34(13-2)45(61)51-35(20-19-27(4)23-28(5)38(67-11)25-33-17-15-14-16-18-33)29(6)41(57)52-36(47(63)64)21-22-39(56)55(10)32(9)44(60)49-31(8)43(59)53-37/h14-20,23,26,28-31,34-38,40H,9,12-13,21-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,58)(H,51,61)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b20-19+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKeyRHSLRMNOYRZULY-LKKIUZQFSA-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-HilAba (CHEBI:222431) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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