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CHEBI:221075 - MC-RAba

ChEBI IDCHEBI:221075
ChEBI NameMC-RAba
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70N10O12
Net Charge0
Average Mass967.135
Monoisotopic Mass966.51747
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)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/C47H70N10O12/c1-10-32-43(63)53-33(19-18-25(2)23-26(3)36(69-9)24-31-15-12-11-13-16-31)27(4)39(59)55-35(45(65)66)20-21-37(58)57(8)30(7)42(62)51-29(6)41(61)54-34(17-14-22-50-47(48)49)44(64)56-38(46(67)68)28(5)40(60)52-32/h11-13,15-16,18-19,23,26-29,32-36,38H,7,10,14,17,20-22,24H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,59)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1
InChIKeyWXXHHUKDBIZLGN-WGWRYDTPSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (23567039)
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-RAba (CHEBI:221075) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-ethyl-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