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CHEBI:199084 - Cyanopeptolin C

ChEBI IDCHEBI:199084
ChEBI NameCyanopeptolin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H74N8O12
Net Charge0
Average Mass943.153
Monoisotopic Mass942.54262
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCNC)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C47H74N8O12/c1-9-10-12-20-36(56)49-33(26-38(58)59)42(61)53-40-29(6)67-47(66)39(28(4)5)52-43(62)34(25-30-17-13-11-14-18-30)54(8)46(65)35(24-27(2)3)55-37(57)22-21-32(45(55)64)51-41(60)31(50-44(40)63)19-15-16-23-48-7/h11,13-14,17-18,27-29,31-35,37,39-40,48,57H,9-10,12,15-16,19-26H2,1-8H3,(H,49,56)(H,50,63)(H,51,60)(H,52,62)(H,53,61)(H,58,59)/t29-,31+,32+,33+,34+,35+,37-,39+,40+/m1/s1
InChIKeyQOZZMIMTOTZWNP-KWOQDFNWSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa PCC 7806 (ncbitaxon:267872) - PubMed (8244882)
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 C (CHEBI:199084) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Manual XrefsDatabases
78436453ChemSpider