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CHEBI:221414 - Cyanopeptolin 997 A

ChEBI IDCHEBI:221414
ChEBI NameCyanopeptolin 997 A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H75N9O13
Net Charge0
Average Mass998.189
Monoisotopic Mass997.54843
SMILESCC(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)OC1C
InChIInChI=1S/C49H75N9O13/c1-25(2)21-34-43(64)52-33-17-19-40(62)58(47(33)68)38(23-27(5)6)48(69)56(9)37(24-30-12-14-31(60)15-13-30)45(66)54-35(22-26(3)4)49(70)71-28(7)41(46(67)53-34)55-42(63)32(16-18-39(50)61)51-44(65)36-11-10-20-57(36)29(8)59/h12-15,25-28,32-38,40-41,60,62H,10-11,16-24H2,1-9H3,(H2,50,61)(H,51,65)(H,52,64)(H,53,67)(H,54,66)(H,55,63)
InChIKeyISFDOCSKWOKPKT-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 997 A (CHEBI:221414) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide