{"id":5668,"npaid":"NPA005668","original_name":"10,11-epoxychlorovulone","mol_formula":"C21H29ClO5","mol_weight":"396.9110","exact_mass":"396.1704","inchikey":"VQTGQBDTRZNQSB-ZKVKOFCJSA-N","smiles":"CCCCC/C=C\\C[C@]\\1([C@H]2[C@](O2)(C(=O)/C1=C/C=C\\CCCC(=O)OC)Cl)O","cluster_id":2750,"node_id":2033,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H29ClO5/c1-3-4-5-6-9-12-15-20(25)16(18(24)21(22)19(20)27-21)13-10-7-8-11-14-17(23)26-2/h7,9-10,12-13,19,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,16-13-/t19-,20-,21+/m0/s1","m_plus_h":"397.1777","m_plus_na":"419.1596","origin_reference":{"doi":"10.1248/cpb.35.4375","pmid":3435962,"authors":"Iguchi, K; Kaneta, S; Mori, K; Yamada, Y","title":"A new marine epoxy prostanoid with an antiproliferative activity from the stolonifer Clavularia viridis Quoy and Gaimard","journal":"Chemical and Pharmaceutical Bulletin","year":1987,"volume":"35","issue":"10","pages":"4375-4376"},"origin_organism":{"id":76,"type":"Fungus","genus":"Clavularia","species":"viridis","taxon":{"id":1332,"name":"Clavularia","rank":"genus","taxon_db":"mycobank","external_id":"7694","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},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.35.4375","structure_smiles":"CCCCC/C=C\\C[C@]\\1([C@H]2[C@](O2)(C(=O)/C1=C/C=C\\CCCC(=O)OC)Cl)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021147"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CCCCC\\C=C/C[C@@]1(O)[C@@H]2O[C@]2(Cl)C(=O)\\C1=C\\C=C/CCCC(=O)OC","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=VQTGQBDTRZNQSB-ZKVKOFCJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000513","name":"Eicosanoids","chemont_id":"CHEMONTID:0000513","description":"Unsaturated C20 fatty acids or skeletally related compounds. These include prostaglandins, thromboxanes, leukotrienes and other oxygenated derivatives, which are produced primarily by three classes of enzymes, cyclooxygenases (COX-1 and COX-2), lipoxygenases (LOX) and cytochrome P450 mono-oxygenases."},"ancestors":["Alcohols and polyols","Alkyl chlorides","Alkyl halides","Alpha-chloroketones","Alpha-haloketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Clavulones and derivatives","Cyclic alcohols and derivatives","Dialkyl ethers","Eicosanoids","Epoxides","Ethers","Fatty Acyls","Fatty acid esters","Fatty acid methyl esters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","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 clavulones and derivatives. These are ester derivatives of prostanoids.","substituents":["Clavulone","Fatty acid ester","Fatty acid methyl ester","Oxane","Alpha-chloroketone","Alpha-haloketone","Cyclic alcohol","Tertiary alcohol","Methyl ester","Carboxylic acid ester","Ketone","Organoheterocyclic compound","Carboxylic acid derivative","Oxacycle","Monocarboxylic acid or derivatives","Dialkyl ether","Oxirane","Ether","Organooxygen compound","Alcohol","Organic oxygen compound","Organohalogen compound","Hydrocarbon derivative","Organic oxide","Organochloride","Carbonyl group","Alkyl halide","Alkyl chloride","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001021","name":"Clavulones and derivatives","chemont_id":"CHEMONTID:0001021","description":"Ester derivatives of prostanoids."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003417","name":"Fatty acid methyl esters","chemont_id":"CHEMONTID:0003417","description":"Compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group."},{"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/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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004809","name":"Alpha-chloroketones","chemont_id":"CHEMONTID:0004809","description":"Organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"LIPID MAPS","source_id":"LMFA03120012","annotations":["Clavulones and derivatives"]}],"predicted_chebi_terms":["fatty acid methyl ester (CHEBI:4986)","oxanes (CHEBI:46942)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","ketone (CHEBI:17087)","organochlorine compound (CHEBI:36683)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","clavulone (CHEBI:36092)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","fatty acid ester (CHEBI:35748)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)","icosanoid (CHEBI:23899)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Clavulones and derivatives (FA0312)","Fatty Acyls (FA)","Eicosanoids (FA03)"]},"npclassifier":{"isglycoside":false,"class_results":["Clavulones"],"pathway_results":["Fatty acids"],"superclass_results":["Eicosanoids"]}}