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CHEBI:221446 - Cyanopeptolin 1017

ChEBI IDCHEBI:221446
ChEBI NameCyanopeptolin 1017
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H72ClN9O13
Net Charge0
Average Mass1018.607
Monoisotopic Mass1017.49381
SMILESCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(C(C)C)C(=O)N(C)C(Cc2ccc(OCl)cc2)C(=O)NC(CC(C)C)C(=O)OC1C
InChIInChI=1S/C48H72ClN9O13/c1-24(2)21-33-42(63)52-32-17-19-38(61)58(46(32)67)40(26(5)6)47(68)56(9)36(23-29-12-14-30(71-49)15-13-29)44(65)54-34(22-25(3)4)48(69)70-27(7)39(45(66)53-33)55-41(62)31(16-18-37(50)60)51-43(64)35-11-10-20-57(35)28(8)59/h12-15,24-27,31-36,38-40,61H,10-11,16-23H2,1-9H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)
InChIKeyYXGJKFTTZSRCPT-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyanopeptolin 1017 (CHEBI:221446) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[4-[[12-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-amino-5-oxopentanoyl]amino]-21-hydroxy-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-5-yl]methyl]phenyl] hypochlorite