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CHEBI:217951 - Micropeptin MZ939B

ChEBI IDCHEBI:217951
ChEBI NameMicropeptin MZ939B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H65N9O14S
Net Charge0
Average Mass940.087
Monoisotopic Mass939.43717
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]2OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](CO)OS(=O)(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C41H65N9O14S/c1-8-22(3)31-40(58)63-24(5)32(48-36(54)29(21-51)64-65(59,60)61)37(55)45-26(16-13-19-44-41(42)43)34(52)46-27-17-18-30(62-7)50(38(27)56)33(23(4)9-2)39(57)49(6)28(35(53)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51H,8-9,13,16-21H2,1-7H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H4,42,43,44)(H,59,60,61)/t22-,23-,24+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1
InChIKeyKAYMQKAMCDUXRP-WLQPTDKLSA-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 MZ939B (CHEBI:217951) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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-oxopropan-2-yl] hydrogen sulate
Manual XrefsDatabases
24679180ChemSpider