CHEBI:173729 - Petasinine

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 Petasinine
ChEBI ID CHEBI:173729
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C13H21NO3
Net Charge 0
Average Mass 239.315
Monoisotopic Mass 239.15214
InChI InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1
InChIKey HQARVRYBUBTANR-JTPMTOLCSA-N
SMILES O([C@@H]1[C@@H]([C@]2(N(C1)CCC2)[H])CO)C(=O)/C(/C)=C\C
ChEBI Ontology
Outgoing Petasinine (CHEBI:173729) is a pyrrolizines (CHEBI:38522)
IUPAC Name
[(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate
Manual Xref Database
4944699 ChemSpider
View more database links
Registry Number Type Source
70474-33-8 CAS Registry Number ChemIDplus