| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 15:01:04 UTC |
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| Update Date | 2025-03-25 00:54:02 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02203680 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C20H21NO7S |
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| Molecular Mass | 419.1039 |
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| SMILES | O=C(O)CCC1CC(=CC=NC(Cc2ccc(O)cc2)C(=O)O)C=C(C(=O)O)S1 |
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| InChI Key | XAESEUKHPRXLGY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | tyrosine and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsaldiminesalpha amino acidsamphetamines and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidsfatty acylshydrocarbon derivativeshydroxy fatty acidsorganic oxidesorganopnictogen compoundsphenylalanine and derivativesphenylpropanoic acidspropargyl-type 1,3-dipolar organic compoundsthia fatty acidsthioenol ethersthiopyranstricarboxylic acids and derivatives |
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| Substituents | fatty acylmonocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidimine1-hydroxy-2-unsubstituted benzenoidtricarboxylic acid or derivativespropargyl-type 1,3-dipolar organic compoundaldimineorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundhydroxy fatty acidorganoheterocyclic compoundamphetamine or derivativestyrosine or derivativesorganic 1,3-dipolar compoundthiopyranthia fatty acidthioenoletherphenylalanine or derivativesorganic oxygen compoundphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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