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CHEBI:222924 - Kahalalide A

ChEBI IDCHEBI:222924
ChEBI NameKahalalide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H67N7O11
Net Charge0
Average Mass894.080
Monoisotopic Mass893.48986
SMILESCCC(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@H]1C
InChIInChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27?,28-,29+,32-,33+,34-,35-,36+,37-,38-/m1/s1
InChIKeyWEBZVDAMOOBHRC-DRVIOHKISA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kahalalide A (CHEBI:222924) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2R)-1-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
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