{"id":6999,"npaid":"NPA006999","original_name":"MTK-7","mol_formula":"C46H64O2S","mol_weight":"681.0830","exact_mass":"680.4627","inchikey":"CCEUXAUPUPCAQR-LJWNYQGCSA-N","smiles":"CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C2=CC=CC=C2C1=O)SC)/C)/C)/C)/C)/C)/C)C","cluster_id":159,"node_id":150,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+","m_plus_h":"681.4700","m_plus_na":"703.4519","origin_reference":{"doi":"10.2323/jgam.45.39","pmid":12501400,"authors":"Hiraishi, Akira; Yamamoto, Hiroyuki; Kato, Kenji; Maki, Yonosuke","title":"A new structural type of methionaquinones isolated from hot spring sulfur-turf bacterial mats","journal":"Journal of General and Applied Microbiology","year":1999,"volume":"45","issue":"1","pages":"39"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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":"10.2323/jgam.45.39","structure_smiles":"CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C2=CC=CC=C2C1=O)SC)/C)/C)/C)/C)/C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004453"}],"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":"CSC1=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(=O)C2=CC=CC=C2C1=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=CCEUXAUPUPCAQR-LJWNYQGCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000357","name":"Sesquaterpenoids","chemont_id":"CHEMONTID:0000357","description":"Terpenoids with at least 7 consecutive isoprene units."},"ancestors":["Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Menaquinones","Naphthalenes","Naphthoquinones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Organosulfur compounds","Prenol lipids","Quinone and hydroquinone lipids","Quinones","Sesquaterpenoids","Sulfenyl compounds","Thioenol ethers","Thioethers","Vinylogous thioesters","Vitamin K compounds"],"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 sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.","substituents":["Sesquaterpenoid","Menaquinone","Naphthoquinone","Naphthalene","Quinone","Aryl ketone","Vinylogous thioester","Benzenoid","Ketone","Thioenolether","Sulfenyl compound","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organic oxide","Organic oxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000357","name":"Sesquaterpenoids","chemont_id":"CHEMONTID:0000357","description":"Terpenoids with at least 7 consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004109","name":"Menaquinones","chemont_id":"CHEMONTID:0004109","description":"Vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000153","name":"Naphthoquinones","chemont_id":"CHEMONTID:0000153","description":"Compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004020","name":"Vinylogous thioesters","chemont_id":"CHEMONTID:0004020","description":"Organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["menaquinones (CHEBI:25185)","naphthoquinone (CHEBI:25481)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","organosulfur compound (CHEBI:33261)","organic sulfide (CHEBI:16385)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquarterpenoid (CHEBI:51961)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","vitamin K (CHEBI:28384)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic acid (CHEBI:64709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Vitamin K (PR0203)","Naphthalenes and naphthoquinones (PK1302)","Prenol Lipids (PR)","Quinones and hydroquinones (PR02)"]},"npclassifier":{"isglycoside":false,"class_results":["Prenyl quinone meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}