CHEBI:230472 - 17-dehydropreakuammicine hydrate(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 17-dehydropreakuammicine hydrate(1+)
ChEBI ID CHEBI:230472
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information ZINC000062237763
Download Molfile XML SDF
Formula C21H25N2O4
Net Charge +1
Average Mass 369.440
Monoisotopic Mass 369.18088
InChI InChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-20-13-6-4-5-7-15(13)22-17(20)21(18(24)25,19(26)27-2)14(12)10-16(20)23/h3-7,14,16,18,24-25H,8-11H2,1-2H3/p+1/b12-3-/t14-,16-,20+,21-/m0/s1
InChIKey TZLHPXHOPLCTTE-KSPARTEWSA-O
SMILES C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C(O)O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 17-dehydropreakuammicine hydrate(1+) (CHEBI:230472) is a monoterpenoid indole alkaloid (CHEBI:65323)
17-dehydropreakuammicine hydrate(1+) (CHEBI:230472) is a organic cation (CHEBI:25697)
17-dehydropreakuammicine hydrate(1+) (CHEBI:230472) is a organic heterotetracyclic compound (CHEBI:38163)
Synonym Source
17-dehydropreakuammicine hydrate UniProt
Manual Xref Database
CPD-21562 MetaCyc accession
View more database links
Citation Waiting for Citations Type Source
29511102 PubMed citation SUBMITTER