| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-20 23:40:00 UTC |
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| Update Date | 2025-03-21 17:58:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID00015416 |
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| Frequency | 281.9 |
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| Structure | |
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| Chemical Formula | C11H15N3O5S |
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| Molecular Mass | 301.0732 |
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| SMILES | CNC(=C[N+](=O)[O-])NCCSCc1ccc(C(=O)O)o1 |
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| InChI Key | CSBKVBOESJZNHL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organoheterocyclic compounds |
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| Class | furans |
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| Subclass | furoic acid and derivatives |
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| Direct Parent | furoic acids |
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| Geometric Descriptor | aromatic heteromonocyclic compounds |
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| Alternative Parents | amino acidsc-nitro compoundscarboxylic acidsdialkylaminesdialkylthioethersheteroaromatic compoundshydrocarbon derivativesmonocarboxylic acids and derivativesorganic oxidesorganic oxoanionic compoundsorganic oxoazanium compoundsorganooxygen compoundsorganopnictogen compoundsoxacyclic compoundspropargyl-type 1,3-dipolar organic compoundssulfenyl compounds |
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| Substituents | carboxylic acidaromatic heteromonocyclic compoundamino acid or derivativesamino acidallyl-type 1,3-dipolar organic compoundorganosulfur compoundcarboxylic acid derivativeorganic nitro compoundpropargyl-type 1,3-dipolar organic compoundorganic oxidec-nitro compoundorganonitrogen compoundorganopnictogen compoundorganic oxoazaniumsecondary aliphatic aminesulfenyl compounddialkylthioetherheteroaromatic compoundorganic 1,3-dipolar compoundsecondary aminefuroic acidoxacyclemonocarboxylic acid or derivativesorganic oxygen compoundthioetherhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundamineorganic hyponitrite |
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