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CHEBI:222948 - Kahalalide E

ChEBI IDCHEBI:222948
ChEBI NameKahalalide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H69N7O8
Net Charge0
Average Mass836.088
Monoisotopic Mass835.52076
SMILESCC(C)CCCCCC1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)O1
InChIInChI=1S/C45H69N7O8/c1-26(2)15-10-9-11-16-32-24-39(53)47-29(7)40(54)48-30(8)41(55)50-36(22-28(5)6)44(58)52-20-14-19-38(52)43(57)49-35(21-27(3)4)42(56)51-37(45(59)60-32)23-31-25-46-34-18-13-12-17-33(31)34/h12-13,17-18,25-30,32,35-38,46H,9-11,14-16,19-24H2,1-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,55)(H,51,56)/t29-,30-,32?,35?,36?,37+,38+/m1/s1
InChIKeyNNBDGOASYKFATB-JJVHZCDQSA-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 E (CHEBI:222948) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(6R,9R,16S,22S)-16-(1H-indol-3-ylmethyl)-6,9-dimethyl-13-(6-methylheptyl)-3,19-bis(2-methylpropyl)-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
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