Portulacaxanthin I

Base Information

• Chemical Name: Portulacaxanthin I
• CAS No.: 11042-69-6
• Molecular Formula: C14H16N2O7
• Molecular Weight: 324.29
• DSSTox Substance ID: DTXSID60422527
• Wikidata: Q27108049
• Metabolomics Workbench ID: 143801
• Mol file: 11042-69-6.mol

Synonyms:Portulacaxanthin I;11042-69-6;(2S,4R)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-4-hydroxypyrrolidin-1-ium-2-carboxylate;C08564;CHEBI:8340;DTXSID60422527;Q27108049

Chemical Property of Portulacaxanthin I

Chemical Property:

• XLogP3: -0.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 324.09575085
• Heavy Atom Count: 23
• Complexity: 630

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(C[N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1C(=O)[O-])O
• Isomeric SMILES: C1[C@H](C[N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)[C@@H]1C(=O)[O-])O