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CHEBI:212673 - Micropeptin T20

ChEBI IDCHEBI:212673
ChEBI NameMicropeptin T20
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H58N6O12
Net Charge0
Average Mass887.000
Monoisotopic Mass886.41127
SMILESCC[C@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](O)CO)[C@H](C)OC1=O
InChIInChI=1S/C46H58N6O12/c1-5-26(2)38-46(63)64-27(3)39(50-42(59)36(55)25-53)43(60)48-33(22-28-12-8-6-9-13-28)40(57)47-32-20-21-37(56)52(44(32)61)35(24-29-14-10-7-11-15-29)45(62)51(4)34(41(58)49-38)23-30-16-18-31(54)19-17-30/h6-19,26-27,32-39,53-56H,5,20-25H2,1-4H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)/t26-,27-,32-,33?,34-,35-,36-,37+,38+,39-/m0/s1
InChIKeyRSZLUPQFTSUYKP-TYJGFLGVSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/s0040-4039(99)00193-8)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin T20 (CHEBI:212673) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8R,11S,12S,18S,21R)-2,15-dibenzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide