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CHEBI:215843 - Micropeptin 88-N

ChEBI IDCHEBI:215843
ChEBI NameMicropeptin 88-N
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H78N8O14
Net Charge0
Average Mass1063.260
Monoisotopic Mass1062.56375
SMILESCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C(=O)O
InChIInChI=1S/C54H78N8O14/c1-10-15-41(64)55-38(26-29(3)4)47(67)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-48(68)39(58-50(45)70)27-34-18-20-35(63)21-19-34/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,68)(H,57,67)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32+,36-,37-,38-,39-,40-,43+,44-,45-,46-/m0/s1
InChIKeyPUNPCZIPNYKTCV-KCWGXPJZSA-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-N (CHEBI:215843) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-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]-2-[[(2S)-2-(butanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
10361528ChemSpider