| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:37:52 UTC |
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| Update Date | 2025-03-25 00:45:43 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02150848 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C13H19N3O6S |
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| Molecular Mass | 345.0995 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(O)CC(=O)O)o1 |
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| InChI Key | OIIQTPDYKYBQNJ-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 | hydroxy acids and derivatives |
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| Subclass | beta hydroxy acids and derivatives |
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| Direct Parent | beta hydroxy acids and derivatives |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | amino acidsaromatic alcoholsc-nitro compoundscarbonyl compoundscarboxylic acidsdialkylaminesdialkylthioethersfuransheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganopnictogen compoundsoxacyclic compoundspropargyl-type 1,3-dipolar organic compoundssecondary alcoholssulfenyl compounds |
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| Substituents | aromatic alcoholfurancarbonyl groupcarboxylic acidaromatic heteromonocyclic compoundamino acid or derivativesamino acidallyl-type 1,3-dipolar organic compoundorganosulfur compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundbeta-hydroxy acidorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumorganoheterocyclic compoundalcoholsecondary aliphatic aminesulfenyl compounddialkylthioetherheteroaromatic compoundorganic 1,3-dipolar compoundsecondary amineoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundthioethersecondary alcoholhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
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