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CHEBI:201172 - 9-Deoxo-31-O-demethyl FK506

ChEBI IDCHEBI:201172
ChEBI Name9-Deoxo-31-O-demethyl FK506
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H69NO11
Net Charge0
Average Mass776.021
Monoisotopic Mass775.48706
SMILESC=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(CC(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C43H69NO11/c1-9-12-31-18-25(2)17-26(3)19-37(52-7)41-38(53-8)21-28(5)43(51,55-41)24-39(49)44-16-11-10-13-32(44)42(50)54-40(29(6)34(46)23-35(31)47)27(4)20-30-14-15-33(45)36(48)22-30/h9,18,20,26,28-34,36-38,40-41,45-46,48,51H,1,10-17,19,21-24H2,2-8H3/b25-18-,27-20+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,40+,41+,43-/m0/s1
InChIKeyFYYHDEVDDBWQIW-YLMNKTDASA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies MA6548 (ncbitaxon:82632) - PubMed (9207912)
ChEBI Ontology
Outgoing Relation(s)
9-Deoxo-31-O-demethyl FK506 (CHEBI:201172) is a lactam (CHEBI:24995)
9-Deoxo-31-O-demethyl FK506 (CHEBI:201172) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-3,10,16-trione
Manual XrefsDatabases
78440100ChemSpider