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CHEBI:221449 - Cyanopeptolin 1003

ChEBI IDCHEBI:221449
ChEBI NameCyanopeptolin 1003
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70ClN9O13
Net Charge0
Average Mass1004.580
Monoisotopic Mass1003.47816
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(C(C)C)C(=O)OC1C
InChIInChI=1S/C47H70ClN9O13/c1-23(2)21-32-41(62)51-31-17-19-36(60)57(45(31)66)39(25(5)6)46(67)55(9)34(22-28-12-14-29(70-48)15-13-28)43(64)53-37(24(3)4)47(68)69-26(7)38(44(65)52-32)54-40(61)30(16-18-35(49)59)50-42(63)33-11-10-20-56(33)27(8)58/h12-15,23-26,30-34,36-39,60H,10-11,16-22H2,1-9H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,65)(H,53,64)(H,54,61)
InChIKeyHWAWOAULBRCOMM-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 1003 (CHEBI:221449) 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-15-(2-methylpropyl)-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-5-yl]methyl]phenyl] hypochlorite