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CHEBI:220417 - 31-O-demethyl FK506

ChEBI IDCHEBI:220417
ChEBI Name31-O-demethyl FK506
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H67NO12
Net Charge0
Average Mass790.004
Monoisotopic Mass789.46633
SMILESC=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=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/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChIKeyVHOPGJHKSPGXIZ-PKUCKEGBSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies MA6548 (ncbitaxon:82632) - PubMed (9207912)
ChEBI Ontology
Outgoing Relation(s)
31-O-demethyl FK506 (CHEBI:220417) is a lactam (CHEBI:24995)
31-O-demethyl FK506 (CHEBI:220417) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,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-2,3,10,16-tetrone
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78440517ChemSpider