| Record Information |
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| HMDB Status | quantified |
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| Creation Date | 2024-02-20 23:33:31 UTC |
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| Update Date | 2025-03-21 17:56:08 UTC |
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| HMDB ID | HMDB0002825 |
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| Metabolite Identification |
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| DeepMet ID | DMID00000309 |
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| Name | Theobromine |
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| Frequency | 14442.9 |
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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 | Cn1cnc2c1c(=O)[nH]c(=O)n2C |
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| InChI Key | YAPQBXQYLJRXSA-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 derivativesimidazoleslactamsn-substituted imidazolesorganic carbonic acids and derivativesorganic oxidesorganonitrogen compoundsorganooxygen compoundsorganopnictogen compoundspyrimidonesvinylogous amides |
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| Substituents | vinylogous amidecarbonic acid derivativelactamazacycleheteroaromatic compoundpyrimidonepurinonepyrimidineorganic oxideorganic oxygen compoundaromatic heteropolycyclic compoundimidazoleorganonitrogen compoundorganopnictogen compoundhydrocarbon derivativeorganic nitrogen compoundorganooxygen compoundazolen-substituted imidazole |
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