{"id":23555,"npaid":"NPA023555","original_name":"Fendlerinine A","mol_formula":"C26H36O8","mol_weight":"476.5660","exact_mass":"476.2410","inchikey":"VXXREXCZEJDFCH-FIKUTGHZSA-N","smiles":"CC1=C(C2=C(C(OC2=O)O)C(=C1OC)C(=O)O)OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C","cluster_id":7194,"node_id":4942,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H36O8/c1-13-19(32-6)17(21(27)28)16-18(23(30)34-22(16)29)20(13)33-12-15-25(4)10-7-9-24(2,3)14(25)8-11-26(15,5)31/h14-15,22,29,31H,7-12H2,1-6H3,(H,27,28)/t14-,15+,22?,25-,26+/m0/s1","m_plus_h":"477.2483","m_plus_na":"499.2302","origin_reference":{"doi":"10.1016/j.phytochem.2017.03.008","pmid":28384525,"authors":"Intaraudom, Chakapong; Bunbamrung, Nantiya; Dramae, Aibrohim; Boonyuen, Nattawut; Kongsaeree, Palangpon; Srichomthong, Kitlada; Supothina, Sumalee; Pittayakhajonwut, Pattama","title":"Terphenyl derivatives and drimane – Phathalide/isoindolinones from Hypoxylon fendleri BCC32408","journal":"Phytochemistry","year":2017,"volume":"139","issue":null,"pages":"8-17"},"origin_organism":{"id":8092,"type":"Fungus","genus":"Hypoxylon","species":"fendleri BCC32408","taxon":{"id":998,"name":"Hypoxylon","rank":"genus","taxon_db":"mycobank","external_id":"2456","ncbi_id":42308,"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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2017.03.008","structure_smiles":"CC1=C(C2=C(C(OC2=O)O)C(=C1OC)C(=O)O)OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016444"}],"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]C1(O)OC(=O)C2=C(OC[C@@]3([H])[C@](C)(O)CC[C@@]4([H])C(C)(C)CCC[C@]34C)C(C)=C(OC)C(C(O)=O)=C12","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=VXXREXCZEJDFCH-FIKUTGHZSA-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":["Alcohols and polyols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzofuranones","Benzofurans","Benzoic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Ethers","Hemiacetals","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Lactones","M-phthalic acid and derivatives","Methoxybenzoic acids and derivatives","O-methoxybenzoic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phthalic acid and derivatives","Phthalides","Tertiary alcohols"],"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 m-phthalic acid and derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzoic acid (CHEBI:25238)","2-benzofurans (CHEBI:38831)","benzofurans (CHEBI:35259)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzenedicarboxylic acid (CHEBI:26094)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}