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CHEBI:213655 - Micropeptin KB970C

ChEBI IDCHEBI:213655
ChEBI NameMicropeptin KB970C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H74N10O12
Net Charge0
Average Mass971.167
Monoisotopic Mass970.54877
SMILESCCCCCC(=O)N[C@H](CC(=O)OC)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](OC)N(C2=O)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C47H74N10O12/c1-10-11-13-20-34(58)51-32(25-36(59)68-9)41(61)55-38-28(6)69-46(66)37(26(2)3)54-42(62)33(24-29-17-14-12-15-18-29)56(7)45(65)39(27(4)5)57-35(67-8)22-21-31(44(57)64)53-40(60)30(52-43(38)63)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39H,10-11,13,16,19-25H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1
InChIKeyCDRWZRYLRIEYIE-TZWUAHKLSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (25884445)
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 KB970C (CHEBI:213655) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoate