{"id":12071,"npaid":"NPA012071","original_name":"Fornicatin A","mol_formula":"C27H40O7","mol_weight":"476.6100","exact_mass":"476.2774","inchikey":"IABFUGDOHOVCEJ-MHSARYRJSA-N","smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2[C@@H]4C[C@H]([C@]3(C)CCC(=O)O)[C@@](O4)(C)CO)C)C","cluster_id":773,"node_id":671,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H40O7/c1-15(6-7-20(30)31)16-8-11-25(3)23-18-12-19(27(5,14-28)34-18)24(2,10-9-21(32)33)22(23)17(29)13-26(16,25)4/h15-16,18-19,28H,6-14H2,1-5H3,(H,30,31)(H,32,33)/t15-,16-,18+,19-,24+,25+,26-,27-/m1/s1","m_plus_h":"477.2847","m_plus_na":"499.2666","origin_reference":{"doi":"10.1016/j.tetlet.2004.02.056","pmid":null,"authors":"Niu, Xuemei; Qiu, Minghua; Li, Zhongrong; Lu, Yang; Cao, Peng; Zheng, Qitai","title":"Two novel 3,4-seco-trinorlanostane triterpenoids isolated from Ganoderma fornicatum","journal":"Tetrahedron Letters","year":2004,"volume":"45","issue":"14","pages":"2989-2993"},"origin_organism":{"id":786,"type":"Fungus","genus":"Ganoderma","species":"fornicatum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2004.02.056","structure_smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2[C@@H]4C[C@H]([C@]3(C)CCC(=O)O)[C@@](O4)(C)CO)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0189503"}],"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":"C[C@H](CCC(O)=O)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@](C)(CCC(O)=O)[C@H]1C[C@@H]3O[C@]1(C)CO","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=IABFUGDOHOVCEJ-MHSARYRJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Alcohols and polyols","Aldehydes","Branched fatty acids","Carbocyclic fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Primary alcohols","Short-chain hydroxy acids and derivatives"],"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 carbocyclic fatty acids. 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Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxy carboxylic acid (CHEBI:24669)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","carbocyclic fatty acid (CHEBI:35744)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Dicarboxylic acids (FA0117)","Carbocyclic fatty acids (FA0114)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}