{"id":31042,"npaid":"NPA031042","original_name":"Lithocarol B","mol_formula":"C27H34O7","mol_weight":"470.5620","exact_mass":"470.2305","inchikey":"KMKCZVNAFVDEIU-NOOLENRPSA-N","smiles":"CO[C@H]1O[C@@](OC)(C2=C3O[C@H](C(C)(C)O)COC3=CC(C)=C2)C2=C(CC=C(C)C)C=CC(O)=C21","cluster_id":7289,"node_id":365,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H34O7/c1-15(2)8-9-17-10-11-19(28)22-23(17)27(31-7,34-25(22)30-6)18-12-16(3)13-20-24(18)33-21(14-32-20)26(4,5)29/h8,10-13,21,25,28-29H,9,14H2,1-7H3/t21-,25-,27-/m0/s1","m_plus_h":"471.2378","m_plus_na":"493.2197","origin_reference":{"doi":"10.1016/j.bioorg.2019.03.078","pmid":30954837,"authors":"Xu, J; Liu, Z; Chen, Y; Tan, H; Li, H; Li, S; Guo, H; Huang, Z; Gao, X; Liu, H; Zhang, W","title":"Lithocarols A-F, six tenellone derivatives from the deep-sea derived fungus Phomopsis lithocarpus FS508.","journal":"Bioorganic Chemistry","year":2019,"volume":"87","issue":null,"pages":"728-735"},"origin_organism":{"id":8041,"type":"Fungus","genus":"Phomopsis","species":"lithocarpus FS508","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":"10.1016/j.bioorg.2019.03.078","structure_smiles":"CO[C@H]1O[C@@](OC)(C2=C3O[C@H](C(C)(C)O)COC3=CC(C)=C2)C2=C(CC=C(C)C)C=CC(O)=C21","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002699","name":"Benzodioxanes","chemont_id":"CHEMONTID:0002699","description":"Heterocyclic compounds containing a benzene ring fused to a dioxane ring. Dioxane a six-member saturated ring of two oxygen atoms and four carbon atoms."},"smiles":"CO[C@H]1O[C@](OC)(c2c1c(O)ccc2CC=C(C)C)c1cc(C)cc2OC[C@H](Oc12)C(C)(C)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=KMKCZVNAFVDEIU-NOOLENRPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002702","name":"Benzo-1,4-dioxanes","chemont_id":"CHEMONTID:0002702","description":"Heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Alkyl aryl ethers","Benzenoids","Benzo-1,4-dioxanes","Benzodioxanes","Chemical entities","Dioxins","Ethers","Hydrocarbon derivatives","Isocoumarans","Ketals","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Para dioxins","Phenols","Prenol lipids","Sesquiterpenoids","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.","substituents":["Benzo-1,4-dioxane","Isocoumaran","1-hydroxy-2-unsubstituted benzenoid","Ketal","Alkyl aryl ether","Benzenoid","Para-dioxin","Tertiary alcohol","Oxacycle","Ether","Acetal","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002702","name":"Benzo-1,4-dioxanes","chemont_id":"CHEMONTID:0002702","description":"Heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004191","name":"Isocoumarans","chemont_id":"CHEMONTID:0004191","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/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/C0001386","name":"Para dioxins","chemont_id":"CHEMONTID:0001386","description":"Compounds containing a para dioxin moiety, which consists of an unsaturated six-member ring with two oxygen atoms at positions 1 and 4, as well as two CC double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}