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CHEBI:223261 - Kirrothricin

ChEBI IDCHEBI:223261
ChEBI NameKirrothricin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H64N2O10
Net Charge0
Average Mass781.000
Monoisotopic Mass780.45610
SMILESC/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)/C=C/C=C/C=C/C=C(\C)C(O)=C2C(=O)CCN(C)C2=O)C[C@H](O)C1(C)C
InChIInChI=1S/C44H64N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-24,31-32,34-36,39-40,48-51,54H,11,25-28H2,1-9H3,(H,45,52)/b12-10-,15-13+,17-14+,20-19+,23-18+,24-16+,29-21+,30-22+,38-37?/t31-,32+,34-,35-,36-,39-,40+,44-/m0/s1
InChIKeySUMCRDMQIVHXRY-SUHFUJLHSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7142013)
ChEBI Ontology
Outgoing Relation(s)
Kirrothricin (CHEBI:223261) is a piperidones (CHEBI:48589)
IUPAC Name 
(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7S,8S,9S,10E,12E,14E,16E)-8,9,18-trihydroxy-6-methoxy-5,7,17-trimethyl-18-(1-methyl-2,4-dioxopiperidin-3-ylidene)octadeca-2,4,10,12,14,16-hexaenyl]butanamide
Manual XrefsDatabases
78443075ChemSpider