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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:dihydro-alpha-ergocryptine mesylate
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Accession:CHEBI:31487 term browser browse the term
Definition:The methanesulfonic acid salt of dihydro-alpha-ergocryptine.
Synonyms:exact_synonym: (10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate
 related_synonym: 9,10-dihydro-alpha-ergocryptine mesylate;   9,10-dihydro-alpha-ergocryptine methanesulfonate;   9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate;   Formula=C32H43N5O5.CH4O3S;   Formula=C33H47N5O8S;   InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1;   InChIKey=TZGKQIBPZOZAKF-PJLVGBPESA-N;   SMILES=CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C;   dihydro-alpha-ergocryptine methanesulfonate
 xref: Beilstein:3894872;   CAS:14271-05-7;   KEGG:C13167

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Term Annotations click to browse term
  CHEBI ontology 0
    chemical entity 0
      atom 0
        nonmetal atom 0
          sulfur atom 0
            sulfur molecular entity 0
              organosulfur compound 0
                methanesulfonates 0
                  methanesulfonate salt 0
                    dihydro-alpha-ergocryptine mesylate 0
                      ergoloid mesylate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      chalcogen 0
                        oxygen atom 0
                          oxygen molecular entity 0
                            hydroxides 0
                              oxoacid 0
                                chalcogen oxoacid 0
                                  sulfur oxoacid 0
                                    sulfonic acid 0
                                      sulfo group 0
                                        organosulfonic acid 0
                                          alkanesulfonic acid 0
                                            methanesulfonic acid 0
                                              methanesulfonates 0
                                                methanesulfonate salt 0
                                                  dihydro-alpha-ergocryptine mesylate 0
                                                    ergoloid mesylate 0
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