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CHEBI:214064 - MC-OiaAba

ChEBI IDCHEBI:214064
ChEBI NameMC-OiaAba
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H68N8O13
Net Charge0
Average Mass1013.159
Monoisotopic Mass1012.49058
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2C(=O)Nc3ccccc32)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/C52H68N8O13/c1-10-36-49(67)55-37(21-20-27(2)24-28(3)41(73-9)25-33-16-12-11-13-17-33)29(4)44(62)57-39(51(69)70)22-23-42(61)60(8)32(7)47(65)53-31(6)46(64)58-40(26-35-34-18-14-15-19-38(34)56-48(35)66)50(68)59-43(52(71)72)30(5)45(63)54-36/h11-21,24,28-31,35-37,39-41,43H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,62)(H,58,64)(H,59,68)(H,69,70)(H,71,72)/b21-20+,27-24+/t28-,29-,30-,31+,35?,36-,37-,39+,40-,41-,43+/m0/s1
InChIKeyRMLFSXGWVPECCA-NNOGGRAWSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.3390/md11083025)
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-OiaAba (CHEBI:214064) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-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-8-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid