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CHEBI:214286 - [DMAdda5]MC-RR

ChEBI IDCHEBI:214286
ChEBI Name[DMAdda5]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H73N13O12
Net Charge0
Average Mass1024.191
Monoisotopic Mass1023.55016
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](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)Cc2ccccc2)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C48H73N13O12/c1-25(23-26(2)36(62)24-31-13-9-8-10-14-31)17-18-32-27(3)39(64)59-35(45(70)71)19-20-37(63)61(7)30(6)42(67)55-29(5)41(66)58-34(16-12-22-54-48(51)52)44(69)60-38(46(72)73)28(4)40(65)57-33(43(68)56-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,26-29,32-36,38,62H,6,11-12,15-16,19-22,24H2,1-5,7H3,(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,64)(H,60,69)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b18-17+,25-23+/t26-,27-,28-,29+,32-,33-,34-,35+,36-,38+/m0/s1
InChIKeyQNXSMJGNFUUQFQ-BLNINCLDSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (31181296)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[DMAdda5]MC-RR (CHEBI:214286) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-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