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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 22194
    role 22179
      application 21760
        pharmaceutical 21174
          drug 21174
            antineoplastic agent 18895
              gummiferaoside A 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22194
    subatomic particle 22186
      composite particle 22186
        hadron 22186
          baryon 22186
            nucleon 22186
              atomic nucleus 22186
                atom 22186
                  main group element atom 22120
                    p-block element atom 22120
                      carbon group element atom 21920
                        carbon atom 21846
                          organic molecular entity 21846
                            heteroorganic entity 21500
                              organochalcogen compound 20983
                                organooxygen compound 20824
                                  carbohydrates and carbohydrate derivatives 16042
                                    carbohydrate 16042
                                      carbohydrate derivative 14792
                                        glycosyl compound 13165
                                          glycoside 11878
                                            saponin 488
                                              triterpenoid saponin 415
                                                gummiferaoside A 0
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