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CHEBI:214259 - [D-Asp3]MC-LA

ChEBI IDCHEBI:214259
ChEBI Name[D-Asp3]MC-LA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H65N7O12
Net Charge0
Average Mass896.052
Monoisotopic Mass895.46912
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=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/C45H65N7O12/c1-24(2)20-34-43(59)51-35(45(62)63)23-37(53)46-28(6)40(56)48-32(17-16-25(3)21-26(4)36(64-10)22-31-14-12-11-13-15-31)27(5)39(55)49-33(44(60)61)18-19-38(54)52(9)30(8)42(58)47-29(7)41(57)50-34/h11-17,21,24,26-29,32-36H,8,18-20,22-23H2,1-7,9-10H3,(H,46,53)(H,47,58)(H,48,56)(H,49,55)(H,50,57)(H,51,59)(H,60,61)(H,62,63)/b17-16+,25-21+/t26-,27-,28-,29+,32-,33+,34-,35+,36-/m0/s1
InChIKeyIEIRNZAKAQISQH-KEGFNAPLSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.1021/ac051556d)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Asp3]MC-LA (CHEBI:214259) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid