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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:metachromin S
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Accession:CHEBI:66695 term browser browse the term
Definition:A sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells.
Synonyms:exact_synonym: 2-hydroxy-5-[(3-methylbutyl)amino]-3-{(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl}cyclohexa-2,5-diene-1,4-dione
 related_synonym: Formula=C26H39NO3;   InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h8-9,16-17,20,27,30H,7,10-15H2,1-6H3/b18-9+/t20-,26-/m1/s1;   InChIKey=YBVKKXUZRPNHQO-JEJCENLRSA-N;   SMILES=CC(C)CCNC1=CC(=O)C(O)=C(C\\C=C(/C)CC[C@@]2(C)CCC=C(C)[C@H]2C)C1=O
 xref: Chemspider:23076805;   PMID:18057748;   Reaxys:18556301


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  CHEBI ontology 19811
    role 19818
      biological role 19785
        biochemical role 19496
          metabolite 19484
            metachromin S 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    p-block element atom 19759
                      carbon group element atom 19708
                        carbon atom 19734
                          organic molecular entity 19705
                            heteroorganic entity 19459
                              organochalcogen compound 19222
                                organooxygen compound 19137
                                  carbonyl compound 18858
                                    ketone 17163
                                      cyclic ketone 15681
                                        quinone 8644
                                          benzoquinones 783
                                            1,4-benzoquinones 780
                                              monohydroxy-1,4-benzoquinones 108
                                                metachromin S 0
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