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CHEBI:222941 - Kahalalide D

ChEBI IDCHEBI:222941
ChEBI NameKahalalide D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H45N7O5
Net Charge0
Average Mass595.745
Monoisotopic Mass595.34822
SMILESCC(C)CCC[C@H]1CC(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O1
InChIInChI=1S/C31H45N7O5/c1-19(2)8-5-9-21-17-27(39)36-25(16-20-18-35-23-11-4-3-10-22(20)23)29(41)38-15-7-13-26(38)28(40)37-24(30(42)43-21)12-6-14-34-31(32)33/h3-4,10-11,18-19,21,24-26,35H,5-9,12-17H2,1-2H3,(H,36,39)(H,37,40)(H4,32,33,34)/t21-,24-,25+,26-/m0/s1
InChIKeyKIIFEJGTOKNNQA-MRLUPLGUSA-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 D (CHEBI:222941) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[3-[(3R,7S,10S,13S)-3-(1H-indol-3-ylmethyl)-7-(4-methylpentyl)-2,5,9,12-tetraoxo-8-oxa-1,4,11-triazabicyclo[11.3.0]hexadecan-10-yl]propyl]guanidine
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