Molecule

Echiumine N-oxide

AlkaPlorer ID: AK002184

Synonym: None

IUPAC Name: [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

Structure

SMILES: C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]

InChI: InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16-,17-,20+,21?/m1/s1

InChIKey: MTHHNSCIBYQVSB-HCZJXQIGSA-N

Reference

Solid-phase extraction and HPLC-MS profiling of pyrrolizidine alkaloids and theirN-oxides: a case study ofEchium plantagineum

PubChem CID: 101339006

Source

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

Properties Information

Molecule Weight: 397.4680000000001

TPSA？: 116.12

MolLogP？: 1.2023999999999997

Number of H-Donors: 2

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi