CHEBI:8601 - Pseudoaconitine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Pseudoaconitine
ChEBI ID CHEBI:8601
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C36H51NO12
Net Charge 0
Average Mass 689.791
Monoisotopic Mass 689.34113
InChI InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1
InChIKey YVPYMQHYESYLIR-CERQHTHQSA-N
SMILES CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC
ChEBI Ontology
Outgoing Pseudoaconitine (CHEBI:8601) is a diterpenoid (CHEBI:23849)
Synonym Source
Pseudoaconitine KEGG COMPOUND
Manual Xrefs Databases
C00001660 KNApSAcK
C08704 KEGG COMPOUND
View more database links
Registry Number Type Source
127-29-7 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014