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CHEBI:213420 - Cyanopeptolin 1138

ChEBI IDCHEBI:213420
ChEBI NameCyanopeptolin 1138
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H75N7O17S
Net Charge0
Average Mass1138.304
Monoisotopic Mass1137.49401
SMILESCCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(CCc2ccc(O)cc2)NC(=O)C(NC(=O)C(CCc2ccc(O)cc2)NC(=O)C(COS(=O)(=O)O)OC)C(C)OC1=O
InChIInChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)
InChIKeyIPSPUQFSLMOERD-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (17921284)
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 1138 (CHEBI:213420) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[3-[[1-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate