| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:46:45 UTC |
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| Update Date | 2025-03-25 00:48:56 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02171007 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H19NO4S |
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| Molecular Mass | 345.1035 |
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| SMILES | COC(=O)C1=CC(=CC=NC(Cc2ccccc2)C(=O)O)SCC1 |
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| InChI Key | YNJMLVKRWAPZQK-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 | phenylalanine and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | aldiminesalpha amino acidsamphetamines and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidsdicarboxylic acids and derivativesenoate estershydrocarbon derivativesmethyl estersorganic oxidesorganopnictogen compoundsphenylpropanoic acidspropargyl-type 1,3-dipolar organic compoundsthioenol ethersthiopyrans |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidiminepropargyl-type 1,3-dipolar organic compoundaldiminealpha,beta-unsaturated carboxylic esterorganic oxidemethyl esterorganonitrogen compoundalpha-amino acidorganopnictogen compoundorganoheterocyclic compoundamphetamine or derivativesenoate esterorganic 1,3-dipolar compoundthiopyranthioenoletherphenylalanine or derivativesorganic oxygen compoundcarboxylic acid esterdicarboxylic acid or derivativeshydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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