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urocanic acid

AlkaPlorer ID: AK005395

Synonym: '3-(1H-imidazol-4-yl)-2-propenoic acid', '3-imidazol-4-ylacrylic acid', 'trans-urocanate', '(E)-3-(imidazol-4-yl)propenoate', 'Urocanic acid'

IUPAC Name: 3-(1H-imidazol-5-yl)prop-2-enoic acid

Structure

SMILES: O=C(O)C=CC1=CN=CN1

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InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)

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InChIKey: LOIYMIARKYCTBW-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Trypanosoma brucei Trypanosoma Trypanosomatidae Trypanosomatida Kinetoplastea Euglenozoa None Eukaryota

Properties Information

Molecule Weight: 138.126

TPSA？: 65.97999999999999

MolLogP？: 0.5075

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010523 CN1C=CC(C2C=CN(C)C=C2)C=C1.O=C(O)C=Cc1cnc[nH]1>>CN1C=CC(c2cc[n+](C)cc2)C=C1.O=C(O)CCc1cnc[nH]1 None
AKRT010524 CN1C=CC(c2cc[n+](C)cc2)C=C1.O=C(O)C=Cc1cnc[nH]1>>C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=C(O)CCc1cnc[nH]1 None
AKRT018853 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.O=C(O)C=Cc1c[nH]cn1>>N[C@H](CCC(O)=N[C@H](CSC(CC(=O)O)c1cnc[nH]1)C(O)=NCC(=O)O)C(=O)O MNXR103989
AKRT019844 N[C@@H](Cc1c[nH]cn1)C(=O)O>>O=C(O)C=Cc1c[nH]cn1 MNXR191119
AKRT022680 O=C(O)C=Cc1c[nH]cn1>>O=C(O)CCC1NC=NC1=O MNXR163232