CHEBI:220417 - 31-O-demethyl FK506

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 31-O-demethyl FK506
ChEBI ID CHEBI:220417
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H67NO12
Net Charge 0
Average Mass 790.004
Monoisotopic Mass 789.46633
InChI InChI=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
InChIKey VHOPGJHKSPGXIZ-PKUCKEGBSA-N
SMILES O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](O)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2
Metabolite of Species Details
Streptomycesspecies MA6548 (NCBI:txid82632) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78440517 ChemSpider
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