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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 4:25,357,467...25,529,941
Ensembl chr 4:25,158,362...25,442,709 		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 1:242,664,657...242,723,239
Ensembl chr 1:242,664,657...242,723,238 		JBrowse link
Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19821
    role 19769
      biological role 19769
        pharmacological role 18847
          analgesic 13302
            benzoylmesaconine 2
Path 2
Term Annotations click to browse term
  CHEBI ontology 19821
    subatomic particle 19819
      composite particle 19819
        hadron 19819
          baryon 19819
            nucleon 19819
              atomic nucleus 19819
                atom 19819
                  main group element atom 19716
                    p-block element atom 19716
                      carbon group element atom 19640
                        carbon atom 19630
                          organic molecular entity 19630
                            organic group 18737
                              organic divalent group 18728
                                organodiyl group 18728
                                  carbonyl group 18675
                                    carbonyl compound 18675
                                      carboxylic acid 18373
                                        aromatic carboxylic acid 11710
                                          benzoic acids 11683
                                            benzoate ester 5035
                                              benzoylmesaconine 2
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