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CHEBI:214039 - [Asp3] MC-RA

ChEBI IDCHEBI:214039
ChEBI Name[Asp3] MC-RA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H66N10O12
Net Charge0
Average Mass939.081
Monoisotopic Mass938.48617
SMILESC=C1C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)CC(=O)NC(C)C(=O)NC(/C=C/C(C)=C/C(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C
InChIInChI=1S/C45H66N10O12/c1-24(21-25(2)35(67-8)22-30-13-10-9-11-14-30)16-17-31-26(3)38(58)53-33(43(63)64)18-19-37(57)55(7)29(6)41(61)50-28(5)40(60)52-32(15-12-20-48-45(46)47)42(62)54-34(44(65)66)23-36(56)49-27(4)39(59)51-31/h9-11,13-14,16-17,21,25-28,31-35H,6,12,15,18-20,22-23H2,1-5,7-8H3,(H,49,56)(H,50,61)(H,51,59)(H,52,60)(H,53,58)(H,54,62)(H,63,64)(H,65,66)(H4,46,47,48)/b17-16+,24-21+
InChIKeyFXSKUDKICQOZGL-RMQXSIKLSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (25402827)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Asp3] MC-RA (CHEBI:214039) is a peptide (CHEBI:16670)
IUPAC Name 
8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid