EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:225661 - Acromelic acid B

ChEBI IDCHEBI:225661
ChEBI NameAcromelic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H14N2O7
Net Charge0
Average Mass310.262
Monoisotopic Mass310.08010
SMILESO=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccc(=O)nc1C(=O)O
InChIInChI=1S/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1
InChIKeyYQDHGMPCSWNBFG-PJKMHFRUSA-N
Species of MetaboliteComponentSourceComments
Paralepistopsis acromelalga (ncbitaxon:439023) - DOI (10.1016/s0040-4020(01)86321-3)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Acromelic acid B (CHEBI:225661) is a dicarboxylic acid (CHEBI:35692)
Acromelic acid B (CHEBI:225661) is a proline derivative (CHEBI:26273)
Acromelic acid B (CHEBI:225661) is a pyrrolidinecarboxylic acid (CHEBI:46767)
IUPAC Name 
3-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid
Manual XrefsDatabases
139834ChemSpider