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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:neojiangyouaconitine
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Accession:CHEBI:132635 term browser browse the term
Definition:A diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli.
Synonyms:exact_synonym: 20-ethyl-13,15alpha-dihydroxy-1alpha,6alpha,8,16beta-tetramethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate
 related_synonym: (1alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-13,15-dihydroxy-1,6,8,16-tetramethoxy-4-(methoxymethyl)aconitan-14-yl benzoate;   8-methoxy-14-benzoyldeoxyaconine;   Formula=C33H47NO9;   InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1;   InChIKey=WXQMJWAPTHUPHW-VHQVDBNASA-N;   NJYA;   SMILES=[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)OC)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4CC)[H])OC)[H]
 xref: CAS:126266-35-1;   CBA:304066;   PMID:1293938;   PMID:24156713;   Reaxys:23021845;   Reaxys:23777168


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  CHEBI ontology 19762
    role 19708
      application 19396
        refrigerant 17467
          ammonia 17008
            organic amino compound 17007
              tertiary amino compound 8668
                neojiangyouaconitine 0
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  CHEBI ontology 19762
    subatomic particle 19760
      composite particle 19760
        hadron 19760
          baryon 19760
            nucleon 19760
              atomic nucleus 19760
                atom 19760
                  main group element atom 19651
                    p-block element atom 19651
                      carbon group element atom 19570
                        carbon atom 19560
                          organic molecular entity 19560
                            organic group 18611
                              organic divalent group 18602
                                organodiyl group 18602
                                  carbonyl group 18519
                                    carbonyl compound 18519
                                      carboxylic acid 18195
                                        aromatic carboxylic acid 11288
                                          benzoic acids 11259
                                            benzoate ester 5026
                                              neojiangyouaconitine 0
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