{"id":14620,"npaid":"NPA014620","original_name":"22-acetylisocyclocitrinol A","mol_formula":"C27H38O5","mol_weight":"442.5960","exact_mass":"442.2719","inchikey":"IZVFLWXSSIJELF-RLEDVZOJSA-N","smiles":"C/C=C/[C@@H](C(C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4C[C@H](CC=C3C4)O)C)O)OC(=O)C","cluster_id":1515,"node_id":1244,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H38O5/c1-5-6-25(32-16(2)28)27(4,31)24-10-9-22-21-15-23(30)18-13-17(7-8-19(29)14-18)20(21)11-12-26(22,24)3/h5-7,15,18-20,22,24-25,29,31H,8-14H2,1-4H3/b6-5+/t18-,19-,20+,22-,24-,25-,26-,27?/m0/s1","m_plus_h":"443.2792","m_plus_na":"465.2611","origin_reference":{"doi":"10.1021/ol0356800","pmid":14602008,"authors":"Amagata, Taro; Amagata, Akiko; Tenney, Karen; Valeriote, Frederick A; Lobkovsky, Emil; Clardy, Jon; Crews, Phillip","title":"Unusual C25 steroids produced by a sponge-derived Penicillium citrinum","journal":"Organic Letters","year":2003,"volume":"5","issue":"23","pages":"4393-4396"},"origin_organism":{"id":244,"type":"Fungus","genus":"Penicillium","species":"citrinum","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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/ol0356800","structure_smiles":"C/C=C/[C@@H](C(C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4C[C@H](CC=C3C4)O)C)O)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004977"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H]\\C(C)=C(\\[H])[C@]([H])(OC(C)=O)C(C)(O)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@@]4([H])CC(=CC[C@]([H])(O)C4)[C@@]3([H])CC[C@]12C","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=IZVFLWXSSIJELF-RLEDVZOJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as tertiary alcohols. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tertiary alcohol (CHEBI:26878)","chemical entity (CHEBI:24431)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Stigmastane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}