| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:47:10 UTC |
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| Update Date | 2025-03-25 00:49:06 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02171954 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C16H22N4O5S |
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| Molecular Mass | 382.1311 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(=O)NCCC(=O)O)cc1 |
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| InChI Key | WFZPLCXYUNEYJR-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 | beta amino acids and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | amino acidsbenzamidesbenzoyl derivativesc-nitro compoundscarbonyl compoundscarboxylic acidsdialkylaminesdialkylthioethershydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compoundssecondary carboxylic acid amidessulfenyl compounds |
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| Substituents | monocyclic benzene moietycarbonyl groupcarboxylic acidamino acidallyl-type 1,3-dipolar organic compoundbenzoylorganosulfur compoundbenzamideorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherbenzoic acid or derivativesorganic 1,3-dipolar compoundsecondary aminecarboxamide groupbeta amino acid or derivativesaromatic homomonocyclic compoundsecondary carboxylic acid amidemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativebenzenoidorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
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