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CHEBI:222967 - Kahalalide Y

ChEBI IDCHEBI:222967
ChEBI NameKahalalide Y
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H65N7O10
Net Charge0
Average Mass876.065
Monoisotopic Mass875.47929
SMILESCC(C)CCCCCC1CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C46H65N7O10/c1-27(2)13-8-6-11-16-33-25-39(56)49-35(23-30-14-9-7-10-15-30)45(61)53-22-12-17-37(53)43(59)48-29(5)41(57)52-40(28(3)4)44(60)50-34(26-38(47)55)42(58)51-36(46(62)63-33)24-31-18-20-32(54)21-19-31/h7,9-10,14-15,18-21,27-29,33-37,40,54H,6,8,11-13,16-17,22-26H2,1-5H3,(H2,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,58)(H,52,57)/t29-,33?,34-,35-,36+,37+,40+/m1/s1
InChIKeyLJNDDJVXTIZTOA-IBJPPFFWSA-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 Y (CHEBI:222967) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3R,10S,13R,16S,19R,22S)-3-benzyl-10-[(4-hydroxyphenyl)methyl]-19-methyl-7-(6-methylheptyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]acetamide
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27023785ChemSpider