EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:198709 - Lysergyl-L-valyl methyl ester

ChEBI IDCHEBI:198709
ChEBI NameLysergyl-L-valyl methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H27N3O3
Net Charge0
Average Mass381.476
Monoisotopic Mass381.20524
SMILESCOC(=O)C(NC(=O)[C@@H]1C=C2c3cccc4ncc(c34)C[C@H]2N(C)C1)C(C)C
InChIInChI=1S/C22H27N3O3/c1-12(2)20(22(27)28-4)24-21(26)14-8-16-15-6-5-7-17-19(15)13(10-23-17)9-18(16)25(3)11-14/h5-8,10,12,14,18,20,23H,9,11H2,1-4H3,(H,24,26)/t14-,18-,20?/m1/s1
InChIKeyPUSHWZUNZAQTHW-GNTSEGDPSA-N
Species of MetaboliteComponentSourceComments
Clavicepsspecies (ncbitaxon:2011970) - PubMed (14084049)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Lysergyl-L-valyl methyl ester (CHEBI:198709) is a peptide (CHEBI:16670)
IUPAC Name 
methyl 2-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carbonyl]amino]-3-methylbutanoate
Manual XrefsDatabases
78439920ChemSpider