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CHEBI:213077 - Micropeptin TR1058

ChEBI IDCHEBI:213077
ChEBI NameMicropeptin TR1058
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H70N8O15
Net Charge0
Average Mass1059.184
Monoisotopic Mass1058.49606
SMILESCC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C53H70N8O15/c1-27(2)23-40-52(74)60(6)39(25-31-9-15-34(63)16-10-31)48(70)58-44(28(3)4)53(75)76-29(5)45(50(72)55-36(19-21-42(54)66)46(68)56-37-20-22-43(67)61(40)51(37)73)59-47(69)38(24-30-7-13-33(62)14-8-30)57-49(71)41(65)26-32-11-17-35(64)18-12-32/h7-18,27-29,36-41,43-45,62-65,67H,19-26H2,1-6H3,(H2,54,66)(H,55,72)(H,56,68)(H,57,71)(H,58,70)(H,59,69)/t29-,36-,37-,38-,39-,40-,41+,43+,44-,45-/m0/s1
InChIKeyOYZCQQLGGJQPJU-ACXDUPKJSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (29194403)
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 TR1058 (CHEBI:213077) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
Manual XrefsDatabases
78439243ChemSpider