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CHEBI:199021 - Kawaguchipeptin B

ChEBI IDCHEBI:199021
ChEBI NameKawaguchipeptin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H76N16O18
Net Charge0
Average Mass1285.340
Monoisotopic Mass1284.55235
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C58H76N16O18/c1-26(2)15-34-50(84)68-37(18-43(59)77)49(83)64-24-46(80)65-40(21-47(81)82)55(89)70-39(20-45(61)79)54(88)69-38(19-44(60)78)53(87)67-35(16-28-22-62-32-11-6-4-9-30(28)32)52(86)72-41(25-75)56(90)73-48(27(3)76)58(92)74-14-8-13-42(74)57(91)71-36(51(85)66-34)17-29-23-63-33-12-7-5-10-31(29)33/h4-7,9-12,22-23,26-27,34-42,48,62-63,75-76H,8,13-21,24-25H2,1-3H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,64,83)(H,65,80)(H,66,85)(H,67,87)(H,68,84)(H,69,88)(H,70,89)(H,71,91)(H,72,86)(H,73,90)(H,81,82)/t27-,34-,35-,36-,37-,38-,39-,40-,41-,42+,48-/m0/s1
InChIKeyAFDPMSAJJZIIQX-GARKVBDDSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa NIES-88 (ncbitaxon:449441) - PubMed (9249979)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kawaguchipeptin B (CHEBI:199021) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,9S,12S,15S,18S,24S,27S,30S,33R)-12,15,24-tris(2-amino-2-oxoethyl)-3-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-9,30-bis(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-18-yl]acetic acid
Manual XrefsDatabases
78439591ChemSpider