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CHEBI:217814 - Micropeptin 996

ChEBI IDCHEBI:217814
ChEBI NameMicropeptin 996
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H68N8O12
Net Charge0
Average Mass997.160
Monoisotopic Mass996.49567
SMILESCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C52H68N8O12/c1-6-13-42(63)54-36(24-26-41(53)62)47(66)58-45-31(4)72-52(71)44(30(2)3)57-48(67)39(28-33-14-9-7-10-15-33)59(5)51(70)40(29-34-16-11-8-12-17-34)60-43(64)27-25-38(50(60)69)56-46(65)37(55-49(45)68)23-20-32-18-21-35(61)22-19-32/h7-12,14-19,21-22,30-31,36-40,43-45,61,64H,6,13,20,23-29H2,1-5H3,(H2,53,62)(H,54,63)(H,55,68)(H,56,65)(H,57,67)(H,58,66)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChIKeyFVNMXCKUDZBKTO-NUOSYCILSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.1016/j.tetlet.2018.01.087)
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 996 (CHEBI:217814) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-(butanoylamino)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-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]pentanediamide
Manual XrefsDatabases
78443346ChemSpider