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CHEBI:221637 - Cl-Cyanopeptolin W

ChEBI IDCHEBI:221637
ChEBI NameCl-Cyanopeptolin W
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H65ClN10O13
Net Charge0
Average Mass1013.547
Monoisotopic Mass1012.44211
SMILESCCC(C)C1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(CCC(=O)O)NC(C)=O)[C@H](C)OC1=O
InChIInChI=1S/C47H65ClN10O13/c1-6-24(2)38-46(70)71-25(3)39(56-41(65)31(52-26(4)59)16-19-37(62)63)43(67)53-30(13-10-20-51-47(49)50)40(64)54-32-15-18-36(61)58(44(32)68)34(22-27-11-8-7-9-12-27)45(69)57(5)33(42(66)55-38)23-28-14-17-35(60)29(48)21-28/h7-9,11-12,14,17,21,24-25,30-34,36,38-39,60-61H,6,10,13,15-16,18-20,22-23H2,1-5H3,(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t24?,25-,30-,31?,32-,33-,34-,36+,38?,39-/m0/s1
InChIKeyQEIMRSYKGCXPIU-PHZUTIMTSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (15184565)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cl-Cyanopeptolin W (CHEBI:221637) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
4-acetamido-5-[[(2S,5S,11S,12S,15S,18S,21R)-2-benzyl-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid