EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:220491 - Compound 4

ChEBI IDCHEBI:220491
ChEBI NameCompound 4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H19NO4S
Net Charge0
Average Mass309.387
Monoisotopic Mass309.10348
SMILESC/C=C/C=C\C(=O)N[C@@H](CSC(=O)/C=C\C=C\C)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-5-7-9-13(17)16-12(15(19)20)11-21-14(18)10-8-6-4-2/h3-10,12H,11H2,1-2H3,(H,16,17)(H,19,20)/b5-3+,6-4+,9-7-,10-8-/t12-/m0/s1
InChIKeyCLLGOQVRTAPAPN-QBUJVCQNSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Compound 4 (CHEBI:220491) is a N-acyl-L-amino acid (CHEBI:21644)
IUPAC Name 
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulanylpropanoic acid