EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:222930 - Kahalalide B

ChEBI IDCHEBI:222930
ChEBI NameKahalalide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H63N7O11
Net Charge0
Average Mass878.037
Monoisotopic Mass877.45856
SMILESCC(C)CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1COC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C45H63N7O11/c1-26(2)11-9-15-37(55)47-32(23-30-16-18-31(54)19-17-30)40(57)50-35-25-63-38(56)24-46-44(61)39(28(5)53)51-43(60)36-14-10-20-52(36)45(62)34(21-27(3)4)49-41(58)33(48-42(35)59)22-29-12-7-6-8-13-29/h6-8,12-13,16-19,26-28,32-36,39,53-54H,9-11,14-15,20-25H2,1-5H3,(H,46,61)(H,47,55)(H,48,59)(H,49,58)(H,50,57)(H,51,60)/t28-,32+,33+,34-,35-,36+,39+/m1/s1
InChIKeyVZOXBTHPDCYYBY-MSGUKBQQSA-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 B (CHEBI:222930) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S)-1-[[(3R,6S,9R,16S,19S)-6-benzyl-16-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosan-9-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-methylhexanamide
Manual XrefsDatabases
8781046ChemSpider