CHEBI:2429 - aconifine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name aconifine
ChEBI ID CHEBI:2429
Definition A diterpenoid that is aconitine bearing a 10-hydroxy substituent.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C34H47NO12
Net Charge 0
Average Mass 661.73652
Monoisotopic Mass 661.30983
InChI InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
InChIKey GMSKTJVHWUUOMY-UHBPHNCFSA-N
SMILES [H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1
ChEBI Ontology
Outgoing aconifine (CHEBI:2429) has functional parent aconitine (CHEBI:2430)
aconifine (CHEBI:2429) has parent hydride aconitane (CHEBI:35911)
aconifine (CHEBI:2429) is a diterpenoid (CHEBI:23849)
IUPAC Name
20-ethyl-3,10,13,15α-tetrahydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-8,14α-diyl 8-acetate 14-benzoate
Synonyms Sources
10-Hydroxyaconitine ChemIDplus
Aconifine KEGG COMPOUND
Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)- KEGG COMPOUND
Nagarine ChemIDplus
Manual Xrefs Databases
C00001610 KNApSAcK
C08655 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
41849-35-8 CAS Registry Number ChemIDplus
6677609 Reaxys Registry Number Reaxys
9538328 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
15548242 PubMed citation Europe PMC
21582830 PubMed citation Europe PMC
300080 Chinese Abstracts citation Europe PMC
9868164 PubMed citation Europe PMC
Last Modified
04 August 2014