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CHEBI:214010 - [D-Asp3]MC-RAba

ChEBI IDCHEBI:214010
ChEBI Name[D-Asp3]MC-RAba
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H68N10O12
Net Charge0
Average Mass953.108
Monoisotopic Mass952.50182
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=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/C46H68N10O12/c1-9-31-42(62)52-32(18-17-25(2)22-26(3)36(68-8)23-30-14-11-10-12-15-30)27(4)39(59)54-34(44(64)65)19-20-38(58)56(7)29(6)41(61)50-28(5)40(60)53-33(16-13-21-49-46(47)48)43(63)55-35(45(66)67)24-37(57)51-31/h10-12,14-15,17-18,22,26-28,31-36H,6,9,13,16,19-21,23-24H2,1-5,7-8H3,(H,50,61)(H,51,57)(H,52,62)(H,53,60)(H,54,59)(H,55,63)(H,64,65)(H,66,67)(H4,47,48,49)/b18-17+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
InChIKeyBIUWGLKOUISESS-LQCHMJEGSA-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)
[D-Asp3]MC-RAba (CHEBI:214010) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,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]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid