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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:methylprednisolone 21-suleptanic acid ester
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Accession:CHEBI:156480 term browser browse the term
Definition:A carboxylic ester resulting from the formal condensation of the 21-hydroxy group of 6alpha-methylprednisolone with the carboxy group of 8-[methyl(2-sulfoethyl)amino]-8-oxooctanoic acid.
Synonyms:exact_synonym: 2-[{8-[(11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethanesulfonic acid
 related_synonym: 2-[{8-[(11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethane-1-sulfonic acid;   6alpha-methylprednisolone 21-suleptanic acid ester;   Formula=C33H49NO10S;   InChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1;   InChIKey=PSCNNGGPKIBAHB-WFVOKNHCSA-N;   SMILES=[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(O)(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C;   methylprednisolone suleptanate free acid
 xref: CAS:121807-10-1
 cyclic_relationship: is_conjugate_acid_of CHEBI:156481


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  CHEBI ontology 19879
    role 19850
      biological role 19848
        xenobiotic 18730
          6alpha-methylprednisolone 132
            methylprednisolone 21-suleptanic acid ester 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19879
    subatomic particle 19877
      composite particle 19877
        hadron 19877
          baryon 19877
            nucleon 19877
              atomic nucleus 19877
                atom 19877
                  main group element atom 19816
                    p-block element atom 19816
                      carbon group element atom 19756
                        carbon atom 19753
                          organic molecular entity 19753
                            heteroorganic entity 19521
                              organochalcogen compound 19281
                                organooxygen compound 19199
                                  carbonyl compound 18928
                                    ketone 17270
                                      oxo steroid 10536
                                        3-oxo steroid 9926
                                          3-oxo-Delta(4) steroid 9167
                                            progesterone 2727
                                              Delta(1)-progesterone 253
                                                prednisolone 242
                                                  6-methylprednisolone 132
                                                    6alpha-methylprednisolone 132
                                                      methylprednisolone 21-suleptanic acid ester 0
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