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CHEBI:213659 - Cyanopeptolin D

ChEBI IDCHEBI:213659
ChEBI NameCyanopeptolin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H76N8O12
Net Charge0
Average Mass957.180
Monoisotopic Mass956.55827
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN(C)C)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/C48H76N8O12/c1-10-11-13-21-37(57)49-34(27-39(59)60)43(62)53-41-30(6)68-48(67)40(29(4)5)52-44(63)35(26-31-18-14-12-15-19-31)55(9)47(66)36(25-28(2)3)56-38(58)23-22-33(46(56)65)51-42(61)32(50-45(41)64)20-16-17-24-54(7)8/h12,14-15,18-19,28-30,32-36,38,40-41,58H,10-11,13,16-17,20-27H2,1-9H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t30-,32+,33+,34+,35+,36+,38-,40+,41+/m1/s1
InChIKeyDXELFTOXIMDPAT-HWSHAAQKSA-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 D (CHEBI:213659) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[4-(dimethylamino)butyl]-21-hydroxy-4,11-dimethyl-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
78437493ChemSpider