EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:220397 - Kitacinnamycin J

ChEBI IDCHEBI:220397
ChEBI NameKitacinnamycin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H80N10O13
Net Charge0
Average Mass1101.313
Monoisotopic Mass1100.59063
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)/C=C/c2ccccc2/C=C/CO)[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C56H80N10O13/c1-11-34(8)48-55(77)66(10)41(27-36-18-13-12-14-19-36)51(73)64-46(32(4)5)52(74)59-29-44(70)58-30-45(71)63-47(33(6)7)53(75)61-40(26-31(2)3)56(78)79-35(9)49(54(76)60-39(28-42(57)68)50(72)65-48)62-43(69)24-23-38-21-16-15-20-37(38)22-17-25-67/h12-24,31-35,39-41,46-49,67H,11,25-30H2,1-10H3,(H2,57,68)(H,58,70)(H,59,74)(H,60,76)(H,61,75)(H,62,69)(H,63,71)(H,64,73)(H,65,72)/b22-17+,24-23+/t34-,35-,39-,40+,41+,46-,47-,48+,49-/m1/s1
InChIKeyYXMKFRJORDVBJL-OTXGVODSSA-N
Species of MetaboliteComponentSourceComments
Kitasatospora (ncbitaxon:2063) - DOI (10.1039/c9sc00815b)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kitacinnamycin J (CHEBI:220397) is a cyclodepsipeptide (CHEBI:35213)