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CHEBI:214761 - Cyanopeptolin 1063

ChEBI IDCHEBI:214761
ChEBI NameCyanopeptolin 1063
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H77N9O14
Net Charge0
Average Mass1064.248
Monoisotopic Mass1063.55900
SMILESCCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(C)=O)C(C)OC1=O
InChIInChI=1S/C53H77N9O14/c1-10-28(5)43-53(75)76-30(7)44(60-46(68)36(20-22-41(54)66)56-47(69)38(24-27(3)4)55-31(8)63)50(72)58-39(25-32-12-16-34(64)17-13-32)48(70)57-37-21-23-42(67)62(51(37)73)45(29(6)11-2)52(74)61(9)40(49(71)59-43)26-33-14-18-35(65)19-15-33/h12-19,27-30,36-40,42-45,64-65,67H,10-11,20-26H2,1-9H3,(H2,54,66)(H,55,63)(H,56,69)(H,57,70)(H,58,72)(H,59,71)(H,60,68)
InChIKeyBPRXDBUQWPHHSG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (16678305)
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 1063 (CHEBI:214761) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(2-acetamido-4-methylpentanoyl)amino]-N-[2,8-di(butan-2-yl)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide