| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:59:42 UTC |
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| Update Date | 2025-03-25 00:53:35 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02200602 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C22H22O11S |
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| Molecular Mass | 494.0883 |
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| SMILES | COc1ccc(C2CC(=O)c3c(O)cc(OC4SC(C(=O)O)C(O)C(O)C4O)cc3O2)cc1O |
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| InChI Key | LKLNVCGFASTNOC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | phenylpropanoids and polyketides |
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| Class | flavonoids |
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| Subclass | o-methylated flavonoids |
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| Direct Parent | 4'-o-methylated flavonoids |
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| Geometric Descriptor | aromatic heteropolycyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids5-hydroxyflavonoidsalkyl aryl ethersanisolesaryl alkyl ketonesbeta hydroxy acids and derivativescarboxylic acidschromonesflavanoneshydrocarbon derivativesmethoxybenzenesmethoxyphenolsmonocarboxylic acids and derivativesorganic oxidesoxacyclic compoundsphenoxy compoundssecondary alcoholsthianesvinylogous acids |
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| Substituents | phenol ethermonocyclic benzene moietycarbonyl groupethercarboxylic acidaryl alkyl ketone1-benzopyranflavanoneflavan1-hydroxy-2-unsubstituted benzenoidmethoxyphenolalkyl aryl ethercarboxylic acid derivativeketonebeta-hydroxy acidorganic oxidechromonearomatic heteropolycyclic compoundchromaneorganoheterocyclic compoundthianealcoholbenzopyran5-hydroxyflavonoidhydroxy acid1-hydroxy-4-unsubstituted benzenoidmethoxybenzene3'-hydroxyflavonoidoxacyclevinylogous acidmonocarboxylic acid or derivativesorganic oxygen compoundanisolesecondary alcohol4p-methoxyflavonoid-skeletonphenolhydrocarbon derivativebenzenoidphenoxy compoundorganooxygen compoundaryl ketone |
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