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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:benzoylmesaconine
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Accession:CHEBI:132630 term browser browse the term
Definition:A diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species.
Synonyms:exact_synonym: 3alpha,8,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14alpha-yl benzoate
 related_synonym: (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate;   14-benzoylmesaconine;   Formula=C31H43NO10;   InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1;   InChIKey=PULWZCUZNRVAHT-IJNXHYLPSA-N;   Mesaconine 14-benzoate;   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)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]
 xref: Beilstein:72534;   CAS:63238-67-5
 xref_mesh: MESH:C085283
 xref: PMID:12543043;   PMID:22375424;   PMID:22715726;   PMID:23411001;   PMID:23707213;   PMID:24170571;   PMID:24190290;   PMID:24343604;   PMID:24380294;   PMID:24793215;   PMID:25095352;   PMID:25324527;   PMID:25329869;   PMID:25744397;   PMID:26274911;   PMID:27048641;   PMID:27183898;   PMID:27357588;   PMID:27818926;   PMID:7997462;   PMID:8282271;   PMID:9682963;   PMID:9682964;   Reaxys:23777137;   Reaxys:26721269;   Reaxys:72534

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benzoylmesaconine term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Abcb1a ATP binding cassette subfamily B member 1A increases transport
multiple interactions		 ISO ABCB1 protein results in increased transport of benzoylmesaconine
[Cyclosporine results in decreased activity of ABCB1 protein] which results in decreased transport of benzoylmesaconine; [Verapamil results in decreased activity of ABCB1 protein] which results in decreased transport of benzoylmesaconine		 CTD PMID:23200901 NCBI chr 4:22,339,829...22,517,642
Ensembl chr 4:22,133,521...22,425,515 		JBrowse link
G Abcc2 ATP binding cassette subfamily C member 2 multiple interactions ISO [verlukast results in decreased activity of ABCC2 protein] which results in decreased transport of benzoylmesaconine CTD PMID:23200901 NCBI chr 1:263,554,426...263,612,556
Ensembl chr 1:263,554,453...263,613,252 		JBrowse link
Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19785
    role 19732
      biological role 19732
        pharmacological role 18793
          analgesic 13061
            benzoylmesaconine 2
Path 2
Term Annotations click to browse term
  CHEBI ontology 19785
    subatomic particle 19782
      composite particle 19782
        hadron 19782
          baryon 19782
            nucleon 19782
              atomic nucleus 19782
                atom 19782
                  main group element atom 19670
                    p-block element atom 19670
                      carbon group element atom 19572
                        carbon atom 19561
                          organic molecular entity 19561
                            organic group 18493
                              organic divalent group 18486
                                organodiyl group 18486
                                  carbonyl group 18389
                                    carbonyl compound 18389
                                      carboxylic acid 18060
                                        aromatic carboxylic acid 10889
                                          benzoic acids 10858
                                            benzoate ester 4319
                                              benzoylmesaconine 2
paths to the root

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