CHEBI:190410 - 13-Demethyl tacrolimus

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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 13-Demethyl tacrolimus
ChEBI ID CHEBI:190410
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)19-37(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
InChIKey OGJRKILIPRVJFS-GOJJZGEOSA-N
SMILES O1[C@]2([C@@H](O)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in liver (BTO:0000759). of strain C57BL/6J  [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
30778580 ChemSpider
HMDB0060706 HMDB
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