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CHEBI:222963 - Kahalalide Q

ChEBI IDCHEBI:222963
ChEBI NameKahalalide Q
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H99N11O16
Net Charge0
Average Mass1302.579
Monoisotopic Mass1301.72713
SMILESCC(C)CCCCC[C@@H]1CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C66H99N11O16/c1-39(2)20-10-7-15-25-44-35-54(80)68-49(36-55(81)82)60(86)72-48(34-43-23-13-9-14-24-43)59(85)73-51(38-79)62(88)75-56(41(5)6)65(91)76-30-18-27-52(76)63(89)74-50(37-78)61(87)70-46(32-40(3)4)57(83)71-47(33-42-21-11-8-12-22-42)58(84)69-45(26-16-17-29-67)64(90)77-31-19-28-53(77)66(92)93-44/h8-9,11-14,21-24,39-41,44-53,56,78-79H,7,10,15-20,25-38,67H2,1-6H3,(H,68,80)(H,69,84)(H,70,87)(H,71,83)(H,72,86)(H,73,85)(H,74,89)(H,75,88)(H,81,82)/t44-,45+,46-,47+,48-,49-,50+,51+,52+,53+,56-/m1/s1
InChIKeyXFUYXFJNLPIYBW-BDRBVUFLSA-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 Q (CHEBI:222963) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,9R,12S,15S,21R,24S,27R,30R,34R,37S)-3-(4-aminobutyl)-6,27-dibenzyl-12,24-bis(hydroxymethyl)-34-(6-methylheptyl)-9-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,36-undecaoxo-21-propan-2-yl-35-oxa-1,4,7,10,13,19,22,25,28,31-decazatricyclo[35.3.0.015,19]tetracontan-30-yl]acetic acid
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