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CHEBI:212901 - Kempopeptin C

ChEBI IDCHEBI:212901
ChEBI NameKempopeptin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC46H73ClN8O11
Net Charge0
Average Mass949.588
Monoisotopic Mass948.50873
SMILESCCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C46H73ClN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27+,30-,31-,32-,35+,36-,37-,38-,39-/m0/s1
InChIKeyVRMHAVSWTJTFLL-PKCAXSCZSA-N
Species of MetaboliteComponentSourceComments
Lyngbya (ncbitaxon:28073) - PubMed (28926939)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kempopeptin C (CHEBI:212901) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-3-methylbutanamide
Manual XrefsDatabases
78439241ChemSpider