{"id":12095,"npaid":"NPA012095","original_name":"Ascochital","mol_formula":"C15H18O6","mol_weight":"294.3030","exact_mass":"294.1103","inchikey":"BUBGGXXWUJXFLO-UHFFFAOYSA-N","smiles":"CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C(=O)O)O","cluster_id":4590,"node_id":3351,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18O6/c1-4-7(2)13(18)8(3)9-5-11(17)12(15(20)21)14(19)10(9)6-16/h5-8,17,19H,4H2,1-3H3,(H,20,21)","m_plus_h":"295.1176","m_plus_na":"317.0995","origin_reference":{"doi":"10.5281/zenodo.3541287","pmid":12168545,"authors":"Kusnick, C; Jansen, R; Liberra, K; Lindequist, U","title":"Ascochital, a new metabolite from the marine ascomycete Kirschsteiniothelia maritima","journal":"Die Pharmazie","year":2002,"volume":"57","issue":"7","pages":"510-512"},"origin_organism":{"id":973,"type":"Fungus","genus":"Ascochyta","species":"salicorniae","taxon":{"id":673,"name":"Ascochyta","rank":"genus","taxon_db":"mycobank","external_id":"7239","ncbi_id":5453,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541287","structure_smiles":"CCC(C)C(=O)C(C)C1=CC(=C(C(=C1C=O)O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004261"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CCC(C)C(=O)C(C)C1=CC(O)=C(C(O)=O)C(O)=C1C=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=BUBGGXXWUJXFLO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aldehydes","Aromatic monoterpenoids","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Hydroxybenzaldehydes","Hydroxybenzoic acid derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Prenol lipids","Resorcinols","Salicylic acid and derivatives","Salicylic acids","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.","substituents":["P-cymene","Aromatic monoterpenoid","Hydroxybenzoic acid","Monocyclic monoterpenoid","Salicylic acid or derivatives","Salicylic acid","Benzoic acid or derivatives","Benzoic acid","Hydroxybenzaldehyde","Resorcinol","Benzaldehyde","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","Phenol","Aryl-aldehyde","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Ketone","Carboxylic acid","Carboxylic acid derivative","Aldehyde","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002514","name":"Salicylic acids","chemont_id":"CHEMONTID:0002514","description":"Ortho-hydroxylated benzoic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003978","name":"Hydroxybenzaldehydes","chemont_id":"CHEMONTID:0003978","description":"Organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","monoterpenoid (CHEBI:25409)","hydroxybenzaldehyde (CHEBI:24673)","benzoic acids (CHEBI:22723)","resorcinols (CHEBI:33572)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","ketone (CHEBI:17087)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","benzaldehydes (CHEBI:22698)","benzenediols (CHEBI:33570)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}