{"id":33044,"npaid":"NPA033044","original_name":"Shimalactone B","mol_formula":"C29H40O4","mol_weight":"452.6350","exact_mass":"452.2927","inchikey":"BNFUGVFXZSYVMT-SXXAEEKTSA-N","smiles":"C/C=C(\\C)[C@@H](O)[C@@]1(C)[C@@H]2C(C)=CC(C)=C[C@]2(C)[C@@H]1/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C","cluster_id":5085,"node_id":3641,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20+,21-,22+,24-,26-,27+,28-,29-/m0/s1","m_plus_h":"453.3000","m_plus_na":"475.2819","origin_reference":{"doi":"10.3987/com-05-10589","pmid":null,"authors":"Kobayashi, Motomasa; Wei, Hong; Itoh, Takuya; Kotoku, Naoyuki","title":"Shimalactones, Neuritogenic Polyketides from a Marine-derived Fungus Emericella variecolor GF10.","journal":"Heterocycles","year":2006,"volume":"68","issue":"1","pages":"111-123"},"origin_organism":{"id":2110,"type":"Fungus","genus":"Emericella","species":"variecolor GF10","taxon":{"id":1244,"name":"Emericella","rank":"genus","taxon_db":"mycobank","external_id":"1772","ncbi_id":5071,"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":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3987/com-05-10589","structure_smiles":"C/C=C(\\C)[C@@H](O)[C@@]1(C)[C@@H]2C(C)=CC(C)=C[C@]2(C)[C@@H]1/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002258"},{"external_db_name":"npmrd","external_db_code":"NP0149709"}],"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":"C\\C=C(/C)[C@@H](O)[C@]1(C)[C@@H](\\C(C)=C\\[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)[C@@]2(C)C=C(C)C=C(C)[C@@H]12","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=BNFUGVFXZSYVMT-SXXAEEKTSA-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":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Delta valerolactones","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxolanes","Prenol lipids","Secondary alcohols","Sesterterpenoids"],"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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.","substituents":["Sesterterpenoid","Delta valerolactone","Delta_valerolactone","Gamma butyrolactone","Oxane","Oxolane","Carboxylic acid ester","Ketone","Lactone","Secondary alcohol","Monocarboxylic acid or derivatives","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Carbonyl group","Hydrocarbon derivative","Alcohol","Organic oxide","Organooxygen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001244","name":"Delta valerolactones","chemont_id":"CHEMONTID:0001244","description":"Cyclic organic compounds containing an oxan-2- one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["delta-lactone (CHEBI:18946)","oxanes (CHEBI:46942)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesterterpenoid (CHEBI:26660)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C25 isoprenoids (sesterterpenes) (PR0105)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":[]}}