{"id":23113,"npaid":"NPA023113","original_name":"Phomopsichin B","mol_formula":"C17H18O8","mol_weight":"350.3230","exact_mass":"350.1002","inchikey":"YRKLCQUFDCORNN-GJEGPGMTSA-N","smiles":"C[C@@H]1CC2=C([C@H](O1)OC)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)O","cluster_id":3314,"node_id":2510,"has_exclusions":false,"synonyms":[{"reference_doi":"10.1002/cbdv.201700266","name":"Chaetochromone B"}],"inchi":"InChI=1S/C17H18O8/c1-7-5-9-12(17(23-4)24-7)14(19)11-8(16(20)22-3)6-10(21-2)13(18)15(11)25-9/h6-7,17-18H,5H2,1-4H3/t7-,17+/m1/s1","m_plus_h":"351.1075","m_plus_na":"373.0894","origin_reference":{"doi":"10.3390/md14110215","pmid":27879655,"authors":"Huang, Meixiang; Li, Jing; Liu, Lan; Yin, Sheng; Wang, Jun; Lin, Yongcheng","title":"Phomopsichin A-D; Four new chromone derivatives frommangrove endophytic fungus phomopsis sp. 33#","journal":"Marine Drugs","year":2016,"volume":"14","issue":"11","pages":null},"origin_organism":{"id":7780,"type":"Fungus","genus":"Phomopsis","species":"sp. 33#","taxon":{"id":1716,"name":"Phomopsis","rank":"genus","taxon_db":"mycobank","external_id":"34082","ncbi_id":34399,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md14110215","structure_smiles":"C[C@@H]1CC2=C([C@H](O1)OC)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015900"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"[H][C@@]1(C)CC2=C(C(=O)C3=C(O2)C(O)=C(OC)C=C3C(=O)OC)[C@@]([H])(OC)O1","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=YRKLCQUFDCORNN-GJEGPGMTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-benzopyrans","Acetals","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chromones","Ethers","Gallic acid and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","M-methoxybenzoic acids and derivatives","Methoxybenzoic acids and derivatives","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Pyranones and derivatives","Pyrans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.","substituents":["Gallic acid or derivatives","M-methoxybenzoic acid or derivatives","Chromone","1-benzopyran","Benzopyran","Anisole","Pyranone","Alkyl aryl ether","Pyran","Heteroaromatic compound","Methyl ester","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001251","name":"Gallic acid and derivatives","chemont_id":"CHEMONTID:0001251","description":"Compounds containing a 3,4,5-trihydroxybenzoic acid moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzoic acid (CHEBI:25238)","chromones (CHEBI:23238)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","trihydroxybenzoic acid (CHEBI:27115)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","hydroxybenzoic acid (CHEBI:24676)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Chromones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}