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CHEBI:192133 - 31-O-Demethyltacrolimus

ChEBI IDCHEBI:192133
ChEBI Name31-O-Demethyltacrolimus
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H67NO12
Net Charge0
Average Mass790.004
Monoisotopic Mass789.46633
SMILES[H][C@@]12OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(/C(C)=C/C3CC[C@H](O)C(O)C3)C(C)C(O)CC(=O)C(CC=C)/C=C(/C)CC(C)C[C@@H]1OC)C(C)CC2OC
InChIInChI=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
InChIKeyVHOPGJHKSPGXIZ-BDWLBPCDSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
ChEBI Ontology
Outgoing Relation(s)
31-O-Demethyltacrolimus (CHEBI:192133) is a lactam (CHEBI:24995)
31-O-Demethyltacrolimus (CHEBI:192133) is a macrolide (CHEBI:25106)
IUPAC Name 
(18Z,23S,24R)-12-[(E)-1-[(4S)-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 XrefsDatabases
HMDB0061049HMDB
35031837ChemSpider