{"id":25412,"npaid":"NPA025412","original_name":"Asperophiobolin G","mol_formula":"C25H36O4","mol_weight":"400.5590","exact_mass":"400.2614","inchikey":"ZCYAUPOUCSSQGA-FEYSZHSJSA-N","smiles":"CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\\[C@H](C(C)(C)O)O)C","cluster_id":327,"node_id":266,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H36O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23,28-29H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22+,23-,25+/m0/s1","m_plus_h":"401.2687","m_plus_na":"423.2506","origin_reference":{"doi":"10.1021/acs.jnatprod.9b00462","pmid":31365251,"authors":"Cai R; Jiang H; Mo Y; Guo H; Li C; Long Y; Zang Z; She Z","title":"Ophiobolin-Type Sesterterpenoids from the Mangrove Endophytic Fungus Aspergillus sp. ZJ-68.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"8","pages":"2268-2278"},"origin_organism":{"id":9258,"type":"Fungus","genus":"Aspergillus","species":"sp. ZJ-68","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.9b00462","structure_smiles":"CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\\[C@H](C(C)(C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020195"}],"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":"[H]\\C(=C(/[H])[C@@]([H])(O)C(C)(C)O)[C@]([H])(C)[C@@]1([H])CC[C@]2(C)C[C@]3([H])C(C)=CC(=O)[C@@]3([H])\\C(C=O)=C([H])/C[C@@]12[H]","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=ZCYAUPOUCSSQGA-FEYSZHSJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"ancestors":["1,2-diols","Alcohols and polyols","Aldehydes","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Ophiobolane sesterterpenoids","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary alcohols","Sesterterpenoids","Tertiary alcohols"],"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 ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position.","substituents":["Ophiobolane sesterterpenoid","Tertiary alcohol","Secondary alcohol","Ketone","1,2-diol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002882","name":"Ophiobolane sesterterpenoids","chemont_id":"CHEMONTID:0002882","description":"Sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","sesterterpenoid (CHEBI:26660)","chemical entity (CHEBI:24431)","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)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Cheilanthane and ophiobolane sesterterpenoids (PR010505)","Prenol Lipids (PR)","C25 isoprenoids (sesterterpenes) (PR0105)"]},"npclassifier":{"isglycoside":false,"class_results":["Ophiobolane sesterterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesterterpenoids"]}}