{"id":439,"npaid":"NPA000439","original_name":"Daldinone B","mol_formula":"C20H12O6","mol_weight":"348.3100","exact_mass":"348.0634","inchikey":"DMWQYJHMAMRHJJ-YSIASYRMSA-N","smiles":"O=C1C=CC2=C3C4=C(O)[C@H]5O[C@H]5[C@@H](O)C4=C(O)C=C3C3=C2C1=C(O)C=C3","cluster_id":342,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H12O6/c21-9-3-1-6-8-5-11(23)15-16(18(25)20-19(26-20)17(15)24)13(8)7-2-4-10(22)14(9)12(6)7/h1-5,17,19-21,23-25H/t17-,19-,20+/m0/s1","m_plus_h":"349.0707","m_plus_na":"371.0526","origin_reference":{"doi":"10.1021/np020301h","pmid":12502330,"authors":"Quang, Dang Ngoc; Hashimoto, Toshihiro; Tanaka, Masami; Baumgartner, Manuela; Stadler, Marc; Asakawa, Yoshinori","title":"Chemical Constituents of the Ascomycete Daldinia concentrica","journal":"Journal of Natural Products","year":2002,"volume":"65","issue":"12","pages":"1869-1874"},"origin_organism":{"id":62,"type":"Fungus","genus":"Daldinia","species":"concentrica","taxon":{"id":996,"name":"Daldinia","rank":"genus","taxon_db":"mycobank","external_id":"1408","ncbi_id":42360,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/np500522z","structure_smiles":"O=C1C=CC2=C3C4=C(O)[C@H]5O[C@H]5[C@@H](O)C4=C(O)C=C3C3=C2C1=C(O)C=C3"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/np020301h","structure_smiles":"C1=CC(=C2C(=CC=C3C2=C1C4=CC(=C5[C@@H](C(=O)[C@H]6[C@@H](C5=C34)O6)O)O)O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/np500522z","structure_smiles":"O=C1C=CC2=C3C4=C(O)[C@H]5O[C@H]5[C@@H](O)C4=C(O)C=C3C3=C2C1=C(O)C=C3","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004464"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"O[C@@H]1C(=O)[C@@H]2O[C@@H]2C2=C3C4=CC=C(O)C5=C(O)C=CC(C3=CC(O)=C12)=C45","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=XSPAHHKREJIGIX-SXLOBPIMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aldehydes","Benzenoids","Carbonyl compounds","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Polyols","Secondary alcohols","Tetralins"],"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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.","substituents":["1-naphthol","Tetralin","1-hydroxy-2-unsubstituted benzenoid","Ketone","Secondary alcohol","Dialkyl ether","Oxirane","Ether","Polyol","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Organic oxide","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Alcohol","Aldehyde","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","naphthols (CHEBI:25392)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}