| Record Information |
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| HMDB Status | expected |
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| Creation Date | 2024-02-21 00:06:14 UTC |
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| Update Date | 2025-03-21 18:29:23 UTC |
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| HMDB ID | HMDB0303243 |
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| Metabolite Identification |
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| DeepMet ID | DMID00077114 |
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| Name | Isopropyl isothiocyanate |
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| Frequency | 38.1 |
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| Structure | |
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| Chemical Formula | C4H7NS |
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| Molecular Mass | 101.0299 |
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| SMILES | CC(C)N=C=S |
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| InChI Key | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organosulfur compounds |
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| Class | isothiocyanates |
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| Subclass | isothiocyanates |
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| Direct Parent | isothiocyanates |
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| Geometric Descriptor | aliphatic acyclic compounds |
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| Alternative Parents | hydrocarbon derivativesorganonitrogen compoundsorganopnictogen compoundspropargyl-type 1,3-dipolar organic compounds |
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| Substituents | aliphatic acyclic compoundisothiocyanateorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic 1,3-dipolar compoundorganic nitrogen compoundpropargyl-type 1,3-dipolar organic compound |
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