Molecule

Acetylechimidine

AlkaPlorer ID: AK001307

Synonym: None

IUPAC Name: [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate

Structure

SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)(C)O)O

InChI: InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14-,17+,18+,22-/m0/s1

InChIKey: LHYJPODIMQKZHJ-LETYWTNCSA-N

Reference

Profiling of pyrrolizidine alkaloids using a retronecine-based untargeted metabolomics approach coupled to the quantitation of the retronecine-core in medicinal plants using UHPLC-QTOF

PubChem CID: 10717911

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Echium vulgare	Echium	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 439.50500000000017

TPSA？: 122.6

MolLogP？: 0.8755000000000006

Number of H-Donors: 2

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi