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CHEBI:198026 - Micropeptin 88-Y

ChEBI IDCHEBI:198026
ChEBI NameMicropeptin 88-Y
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H72N8O15
Net Charge0
Average Mass1085.222
Monoisotopic Mass1084.51171
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C55H72N8O15/c1-8-30(4)45-55(77)78-31(5)46(60-43(67)24-22-39(54(75)76)58-48(69)40(56-32(6)64)26-34-14-18-36(65)19-15-34)51(72)59-41(27-35-16-20-37(66)21-17-35)49(70)57-38-23-25-44(68)63(52(38)73)47(29(2)3)53(74)62(7)42(50(71)61-45)28-33-12-10-9-11-13-33/h9-21,29-31,38-42,44-47,65-66,68H,8,22-28H2,1-7H3,(H,56,64)(H,57,70)(H,58,69)(H,59,72)(H,60,67)(H,61,71)(H,75,76)/t30-,31+,38-,39-,40-,41-,42-,44+,45-,46-,47-/m0/s1
InChIKeyROXJSZHCCCSPST-OIGTZMMPSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa NIES-88 (ncbitaxon:449441) - PubMed (15679310)
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 88-Y (CHEBI:198026) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
10361529ChemSpider