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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:gummiferaoside A
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Accession:CHEBI:65986 term browser browse the term
Definition:A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line.
Synonyms:exact_synonym: beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-({(2E,6S)-6-[(6-deoxy-4-O-{(2E,6R)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
 related_synonym: Formula=C102H162O48;   InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,47+,48-,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85+,86+,87-,88+,89+,90+,91-,92+,93+,97+,98-,99+,100-,101-,102-/m1/s1;   InChIKey=WWTIDCRMMJEMDR-AGFJDBHYSA-N;   SMILES=[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O
 xref: PMID:17263578;   Reaxys:11058833

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  CHEBI ontology 0
    role 0
      application 0
        pharmaceutical 0
          drug 0
            antineoplastic agent 0
              gummiferaoside A 0
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  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
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            heteroorganic entity 0
                              organochalcogen compound 0
                                organooxygen compound 0
                                  carbohydrates and carbohydrate derivatives 0
                                    carbohydrate 0
                                      carbohydrate derivative 0
                                        glycosyl compound 0
                                          glycoside 0
                                            saponin 0
                                              triterpenoid saponin 0
                                                gummiferaoside A 0
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