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CHEBI:201163 - Micropeptin MM978

ChEBI IDCHEBI:201163
ChEBI NameMicropeptin MM978
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H70N8O13
Net Charge0
Average Mass979.142
Monoisotopic Mass978.50623
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C49H70N8O13/c1-7-9-11-16-38(61)53-41(28(4)58)45(65)55-42-29(5)70-49(69)40(27(3)8-2)54-44(64)35(25-31-17-19-32(59)20-18-31)56(6)48(68)36(26-30-14-12-10-13-15-30)57-39(62)24-22-34(47(57)67)52-43(63)33(51-46(42)66)21-23-37(50)60/h10,12-15,17-20,27-29,33-36,39-42,58-59,62H,7-9,11,16,21-26H2,1-6H3,(H2,50,60)(H,51,66)(H,52,63)(H,53,61)(H,54,64)(H,55,65)/t27-,28+,29+,33-,34-,35-,36-,39+,40-,41-,42-/m0/s1
InChIKeyUUCARZDTWSMEHB-WXCBJWERSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2010.09.067)
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 MM978 (CHEBI:201163) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-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]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
Manual XrefsDatabases
78436731ChemSpider