Molecule

3-{4-[3-(hydroxymethyl)-6-(1H-indol-3-yl)-5-oxomorpholin-2-yl]phenoxy}propanenitrile

AlkaPlorer ID: AK044847

Synonym: None

IUPAC Name: 3-[4-[(2R,3R,6S)-3-(hydroxymethyl)-6-(1H-indol-3-yl)-5-oxomorpholin-2-yl]phenoxy]propanenitrile

Structure

SMILES: N#CCCOC1=CC=C([C@H]2O[C@@H](C3=CNC4=CC=CC=C34)C(O)=N[C@@H]2CO)C=C1

InChI: InChI=1S/C22H21N3O4/c23-10-3-11-28-15-8-6-14(7-9-15)20-19(13-26)25-22(27)21(29-20)17-12-24-18-5-2-1-4-16(17)18/h1-2,4-9,12,19-21,24,26H,3,11,13H2,(H,25,27)/t19-,20-,21+/m1/s1

InChIKey: GMCSPTIRNYGHRP-NJYVYQBISA-N

Reference

Investigation of the toxin profile of Greek mussels Mytilus galloprovincialis by liquid chromatography—mass spectrometry

PubChem CID: 10739201

LOTUS: LTS0062631

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mytilus galloprovincialis	Mytilus	Mytilidae	Mytilida	Bivalvia	Mollusca	Metazoa	Eukaryota

Properties Information

Molecule Weight: 391.4270000000001

TPSA？: 110.86

MolLogP？: 3.590380000000001

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi