Send us a Message



Submit Data |  Help |  Video Tutorials |  News |  Publications |  Download |  REST API |  Citing RGD |  Contact   

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:deoxyaconitine
go back to main search page
Accession:CHEBI:132636 term browser browse the term
Definition:A diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species.
Synonyms:exact_synonym: 8-(acetyloxy)-20-ethyl-13,15alpha-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate
 related_synonym: (1alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate;   3-Deoxyaconitine;   Formula=C34H47NO10;   InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1;   InChIKey=PHASMOUKYDUAOZ-IXLJIIPOSA-N;   SMILES=[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]
 xref: CAS:3175-95-9;   CBA:300080;   CBA:304066;   CBA:305622;   CBA:307735;   KNApSAcK:C00027743;   PMID:14625711;   PMID:16181762;   PMID:20506817;   PMID:22375424;   PMID:25907585;   PMID:26896350;   PMID:27898008;   PMID:3210453;   PMID:9766861;   Reaxys:21763899;   Reaxys:5204391;   Reaxys:5788328


show annotations for term's descendants           Sort by:
 

Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19762
    role 19708
      application 19396
        food additive 15051
          food acidity regulator 11720
            acetic acid 10847
              acetate ester 3874
                deoxyaconitine 0
Path 2
Term Annotations click to browse term
  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
                                              deoxyaconitine 0
paths to the root