{"id":19198,"npaid":"NPA019198","original_name":"Punctaporonin M","mol_formula":"C17H26O5","mol_weight":"310.3900","exact_mass":"310.1780","inchikey":"FBCKZULQEBGDTA-BSWAFRJZSA-N","smiles":"CC(=O)O[C@H]1C[C@@]2([C@H](C=C[C@@]2([C@@H]3[C@@]1(C(C3)(C)C)O)CO)O)C","cluster_id":1695,"node_id":1384,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)12(20)5-6-16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3/t11-,12+,13+,15-,16+,17-/m1/s1","m_plus_h":"311.1853","m_plus_na":"333.1672","origin_reference":{"doi":"10.3390/md12073904","pmid":24983636,"authors":"Wu, Zehong; Liu, Dong; Proksch, Peter; Guo, Peng; Lin, Wenhan","title":"Punctaporonins H-M: Caryophyllene-type sesquiterpenoids from the sponge-associated fungus Hansfordia sinuosae","journal":"Marine Drugs","year":2014,"volume":"12","issue":"7","pages":"3904-3916"},"origin_organism":{"id":163,"type":"Fungus","genus":"Hansfordia","species":"sinuosae","taxon":{"id":1341,"name":"Hansfordia","rank":"genus","taxon_db":"mycobank","external_id":"8423","ncbi_id":679598,"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":"10.3390/md12073904","structure_smiles":"CC(=O)O[C@H]1C[C@@]2([C@H](C=C[C@@]2([C@@H]3[C@@]1(C(C3)(C)C)O)CO)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013013"}],"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@]12CC(C)(C)[C@]1(O)[C@]([H])(C[C@]1(C)[C@@]([H])(O)C=C[C@]21CO)OC(C)=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=FBCKZULQEBGDTA-BSWAFRJZSA-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","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","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)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Caryophyllane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}