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CHEBI:221440 - Cyanopeptolin 1001

ChEBI IDCHEBI:221440
ChEBI NameCyanopeptolin 1001
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H72ClN9O12
Net Charge0
Average Mass1002.608
Monoisotopic Mass1001.49890
SMILESCC(C)CC1NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C2C=CCN2C)C(C)OC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(OCl)cc2)N(C)C(=O)C(CC(C)C)N2C(=O)C(CCC2O)NC1=O
InChIInChI=1S/C48H72ClN9O12/c1-25(2)21-33-42(62)52-32-17-19-39(60)58(46(32)66)37(23-27(5)6)47(67)57(9)36(24-29-12-14-30(70-49)15-13-29)44(64)54-34(22-26(3)4)48(68)69-28(7)40(45(65)53-33)55-41(61)31(16-18-38(50)59)51-43(63)35-11-10-20-56(35)8/h10-15,25-28,31-37,39-40,60H,16-24H2,1-9H3,(H2,50,59)(H,51,63)(H,52,62)(H,53,65)(H,54,64)(H,55,61)
InChIKeyQIUOCBAUBXIBMI-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 1001 (CHEBI:221440) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[4-[[12-[[5-amino-2-[(1-methyl-2,5-dihydropyrrole-2-carbonyl)amino]-5-oxopentanoyl]amino]-21-hydroxy-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-5-yl]methyl]phenyl] hypochlorite