{"id":20795,"npaid":"NPA020795","original_name":"Paxisterol","mol_formula":"C28H42O4","mol_weight":"442.6400","exact_mass":"442.3083","inchikey":"WUKYEOQJBJKFPH-LTTQNFRJSA-N","smiles":"CC(C)C(=C)CC[C@]1([C@H]2C[C@@H]3[C@@H]4[C@@]2(CC[C@H]5[C@@]46[C@@H](O6)C[C@@H]7[C@@]5(CC[C@@H](C7)O)C)[C@@H](O3)O1)C","cluster_id":6524,"node_id":4514,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O4/c1-15(2)16(3)6-10-26(5)21-14-19-23-27(21,24(30-19)32-26)11-8-20-25(4)9-7-18(29)12-17(25)13-22-28(20,23)31-22/h15,17-24,29H,3,6-14H2,1-2,4-5H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1","m_plus_h":"443.3156","m_plus_na":"465.2975","origin_reference":{"doi":"10.7164/antibiotics.41.409","pmid":3366697,"authors":"Nakano H; Hara M; Yamashita Y; Ando K; Shuto K","title":"PAXISTEROL, A NEW ANALGESIC STEROL WITHOUT ANTI-INFLAMMATION ACTIVITY FROM PENICILLIUM","journal":"Journal of Antibiotics","year":1988,"volume":"41","issue":"3","pages":"409-410"},"origin_organism":{"id":6041,"type":"Fungus","genus":"Penicillium","species":"paxilli KAC 1843","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":"10.7164/antibiotics.41.409","structure_smiles":"CC(C)C(=C)CC[C@]1([C@H]2C[C@@H]3[C@@H]4[C@@]2(CC[C@H]5[C@@]46[C@@H](O6)C[C@@H]7[C@@]5(CC[C@@H](C7)O)C)[C@@H](O3)O1)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478075%2%Paxisterol_120160"},{"external_db_name":"npmrd","external_db_code":"NP0021110"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=WUKYEOQJBJKFPH-LTTQNFRJSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC(C)C(=C)CC[C@]1(C)O[C@@H]2O[C@@H]3C[C@H]1[C@]21CC[C@H]2[C@]4(O[C@H]4C[C@H]4C[C@@H](O)CC[C@]24C)[C@H]31","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=WUKYEOQJBJKFPH-LTTQNFRJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["1,3-dioxepanes","Acetals","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Dioxepanes","Epoxides","Ergostane steroids","Ethers","Furofurans","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxepanes","Secondary alcohols","Steroids and steroid derivatives","Tetrahydrofurans"],"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 ergostane steroids. 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Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002945","name":"1,3-dioxepanes","chemont_id":"CHEMONTID:0002945","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. 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