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EFO
Experimental Factor Ontology (EFO)
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Last submission date March 29, 2025
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ID http://purl.obolibrary.org/obo/CHEBI_61057
http://purl.obolibrary.org/obo/CHEBI_61057
https://agroportal.lirmm.fr/ontologies/EFO/CHEBI_61057
Preferred name

tacrolimus hydrate
Synonyms
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1) Prograf Protopic tacrolimus tacrolimus monohydrate tsukubaenolide hydrate (-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate
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Definitions
A hydrate that is the monohydrate form of tacrolimus.

Raw data

rdf:type
rdfs:subClassOf
rdfs:label
tacrolimus hydrate
skos:notation
CHEBI:61057
obo_purl:IAO_0000115
A hydrate that is the monohydrate form of tacrolimus.
oboinowl_gen:hasExactSynonym
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)
oboinowl_gen:hasDbXref
CAS:109581-93-3
DrugBank:DB00864
KEGG:D00107
Reaxys:6265275
ChemIDplus:109581-93-3
KEGG DRUG:109581-93-3
KEGG DRUG:D00107
MeSH:D016559
NCIt:C1311
SNOMEDCT:109129008
SNOMEDCT:386975001
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oboinowl_gen:hasOBONamespace
chebi_ontology
oboinowl_gen:id
CHEBI:61057
oboinowl_gen:inSubset
oboinowl_gen:hasRelatedSynonym
Prograf
Protopic
tacrolimus
tacrolimus monohydrate
tsukubaenolide hydrate
(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate
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obo_purl:charge
0
obo_purl:formula
C44H71NO13
obo_purl:inchi
InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1
obo_purl:inchikey
NWJQLQGQZSIBAF-MLAUYUEBSA-N
obo_purl:mass
822.03340
obo_purl:monoisotopicmass
821.49254
obo_purl:smiles
O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC
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