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CHEBI:190410 - 13-Demethyl tacrolimus

ChEBI IDCHEBI:190410
ChEBI Name13-Demethyl tacrolimus
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H67NO12
Net Charge0
Average Mass790.004
Monoisotopic Mass789.46633
SMILES[H][C@@]12O[C@@](O)(C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)/C=C(/C)C[C@H](C)C[C@@H]1OC)[C@H](C)C[C@@H]2O
InChIInChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)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)36(22-29)53-7/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
InChIKeyOGJRKILIPRVJFS-GOJJZGEOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS4522) Strain: C57BL/6J  [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
13-Demethyl tacrolimus (CHEBI:190410) is a lactam (CHEBI:24995)
13-Demethyl tacrolimus (CHEBI:190410) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-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
Manual XrefsDatabases
30778580ChemSpider
HMDB0060706HMDB