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CHEBI:219517 - Cyanopeptolin beta

ChEBI IDCHEBI:219517
ChEBI NameCyanopeptolin beta
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H63N9O17S2
Net Charge0
Average Mass1006.124
Monoisotopic Mass1005.37833
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C40H63N9O17S2/c1-7-21(3)30-39(57)65-23(5)31(47-35(53)28(66-68(61,62)63)20-64-67(58,59)60)36(54)44-25(15-12-18-43-40(41)42)33(51)45-26-16-17-29(50)49(37(26)55)32(22(4)8-2)38(56)48(6)27(34(52)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50H,7-8,12,15-20H2,1-6H3,(H,44,54)(H,45,51)(H,46,52)(H,47,53)(H4,41,42,43)(H,58,59,60)(H,61,62,63)/t21-,22-,23+,25-,26-,27-,28?,29+,30-,31-,32-/m0/s1
InChIKeyKBCHLKMABDZVKD-FHLQLJBGSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - DOI (10.2216/i0031-8884-35-6s-111.1)
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 beta (CHEBI:219517) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-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]amino]-1-oxo-3-sulooxypropan-2-yl] hydrogen sulate
Manual XrefsDatabases
78442720ChemSpider