| Record Information |
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| HMDB Status | quantified |
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| Creation Date | 2024-02-20 23:33:37 UTC |
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| Update Date | 2025-03-21 17:56:11 UTC |
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| HMDB ID | HMDB0001889 |
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| Metabolite Identification |
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| DeepMet ID | DMID00000537 |
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| Name | Theophylline |
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| Frequency | 12302.2 |
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| Structure | |
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| Chemical Formula | C7H8N4O2 |
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| Molecular Mass | 180.0647 |
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| SMILES | Cn1c(=O)c2[nH]cnc2n(C)c1=O |
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| InChI Key | ZFXYFBGIUFBOJW-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 | imidazopyrimidines |
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| Subclass | purines and purine derivatives |
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| Direct Parent | purinones |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | azacyclic compoundsheteroaromatic compoundshydrocarbon derivativesimidazoleslactamsorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundspyrimidonesureasvinylogous amides |
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| Substituents | vinylogous amidecarbonic acid derivativelactamazacycleheteroaromatic compoundpyrimidonepurinonepyrimidineureaorganic oxideorganic oxygen compoundaromatic heteropolycyclic compoundimidazoleorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundazole |
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