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CHEBI:208862 - Micropeptin MZ845

ChEBI IDCHEBI:208862
ChEBI NameMicropeptin MZ845
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H63N9O11
Net Charge0
Average Mass845.996
Monoisotopic Mass845.46470
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)CO)[C@@H](C)OC1=O
InChIInChI=1S/C40H63N9O11/c1-7-21(3)30-39(59)60-23(5)31(47-35(55)28(51)20-50)36(56)44-25(15-12-18-43-40(41)42)33(53)45-26-16-17-29(52)49(37(26)57)32(22(4)8-2)38(58)48(6)27(34(54)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-52H,7-8,12,15-20H2,1-6H3,(H,44,56)(H,45,53)(H,46,54)(H,47,55)(H4,41,42,43)/t21-,22-,23+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKeyTZLKEKWUQRMTBV-LKAQEJCWSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (20028081)
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 MZ845 (CHEBI:208862) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
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