| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:08 UTC |
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| Update Date | 2025-03-25 00:47:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162725 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C18H25NO8S |
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| Molecular Mass | 415.1301 |
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| SMILES | O=C(CCSC1OC(CO)C(O)C(O)C1O)NC(Cc1ccccc1)C(=O)O |
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| InChI Key | KTXXFJRNLIBTFM-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 | alpha amino acidsamphetamines and derivativesbenzene and substituted derivativescarbonyl compoundscarboxylic acidshydrocarbon derivativesmonocarboxylic acids and derivativesmonosaccharidesmonothioacetalsn-acyl-alpha amino acidsorganic oxidesorganonitrogen compoundsorganopnictogen compoundsoxacyclic compoundsoxanesphenylpropanoic acidsprimary alcoholssecondary alcoholssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidaromatic heteromonocyclic compound3-phenylpropanoic-acidmonosaccharideorganosulfur compoundmonothioacetalsaccharideorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundoxaneprimary alcoholorganoheterocyclic compoundamphetamine or derivativesn-acyl-alpha amino acid or derivativesalcoholsulfenyl compoundn-acyl-alpha-amino acidcarboxamide groupoxacyclesecondary carboxylic acid amidemonocarboxylic acid or derivativesphenylalanine or derivativesorganic oxygen compoundsecondary alcoholhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compound |
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