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CHEBI:213632 - 18-methyltacrolimu

ChEBI IDCHEBI:213632
ChEBI Name18-methyltacrolimu
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H71NO12
Net Charge0
Average Mass818.058
Monoisotopic Mass817.49763
SMILESC=CC[C@@H]1/C=C(/C)[C@H](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](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C45H71NO12/c1-11-14-32-20-25(2)29(6)26(3)21-38(55-9)41-39(56-10)22-28(5)45(53,58-41)42(50)43(51)46-18-13-12-15-33(46)44(52)57-40(30(7)35(48)24-36(32)49)27(4)19-31-16-17-34(47)37(23-31)54-8/h11,19-20,26,28-35,37-41,47-48,53H,1,12-18,21-24H2,2-10H3/b25-20-,27-19+/t26-,28-,29+,30-,31+,32-,33+,34-,35+,37-,38+,39+,40-,41-,45-/m1/s1
InChIKeyYTVFPQFGXFKUCL-WKHWFEOVSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.5012/bkcs.2011.32.1.109)
ChEBI Ontology
Outgoing Relation(s)
18-methyltacrolimu (CHEBI:213632) is a lactam (CHEBI:24995)
18-methyltacrolimu (CHEBI:213632) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,9S,12S,13R,14S,17R,18Z,20R,21R,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,20,21,27-pentamethyl-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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78441326ChemSpider