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CHEBI:199967 - Cyanopeptolin 984

ChEBI IDCHEBI:199967
ChEBI NameCyanopeptolin 984
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H62ClN9O13
Net Charge0
Average Mass984.505
Monoisotopic Mass983.41556
SMILESCCC(C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(C)=O)[C@@H](C)OC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H](CC[C@@H]2O)NC1=O
InChIInChI=1S/C46H62ClN9O13/c1-6-23(2)38-42(64)51-30-15-19-37(61)56(44(30)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(22-27-12-16-34(58)28(47)20-27)41(63)52-31(14-18-36(49)60)46(68)69-24(3)39(43(65)53-38)54-40(62)29(50-25(4)57)13-17-35(48)59/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,64)(H,52,63)(H,53,65)(H,54,62)/t23?,24-,29-,30-,31-,32-,33-,37+,38+,39-/m1/s1
InChIKeyMIEZZLJEMSUAQB-XUOGWIEFSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies NIVA-CYA 172/5 (ncbitaxon:59625) - PubMed (17464052)
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 984 (CHEBI:199967) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-2-acetamido-N-[(2R,5R,8R,11R,12R,15S,18R,21S)-8-(3-amino-3-oxopropyl)-2-benzyl-15-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-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]pentanediamide
Manual XrefsDatabases
78439959ChemSpider