{"id":16591,"npaid":"NPA016591","original_name":"Sterolic acid","mol_formula":"C28H36O7","mol_weight":"484.5890","exact_mass":"484.2461","inchikey":"WQTCLVQYDLVATO-GRTLLFEISA-N","smiles":"C[C@H](/C=C/[C@H](C)[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@]13CC[C@@]4(C2=CC(=O)[C@]56[C@@]4([C@@H]7[C@@H](O7)[C@H]([C@H]5O6)O)C)OC3","cluster_id":5656,"node_id":4006,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H36O7/c1-13(15(3)24(31)32)5-6-14(2)16-7-8-17-18-11-19(29)28-22(35-28)20(30)21-23(34-21)25(28,4)27(18)10-9-26(16,17)12-33-27/h5-6,11,13-17,20-23,30H,7-10,12H2,1-4H3,(H,31,32)/b6-5+/t13-,14+,15-,16+,17-,20+,21-,22+,23-,25+,26-,27-,28+/m0/s1","m_plus_h":"485.2534","m_plus_na":"507.2353","origin_reference":{"doi":"10.3390/md10020497","pmid":22412815,"authors":"Li, Yan; Ye, Dezan; Shao, Zongze; Cui, Chengbin; Che, Yongsheng","title":"A Sterol and Spiroditerpenoids from a Penicillium sp. Isolated from a Deep Sea Sediment Sample","journal":"Marine Drugs","year":2012,"volume":"10","issue":"12","pages":"497-508"},"origin_organism":{"id":113,"type":"Fungus","genus":"Penicillium","species":"sp.","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":"10.3390/md10020497","structure_smiles":"C[C@H](/C=C/[C@H](C)[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@]13CC[C@@]4(C2=CC(=O)[C@]56[C@@]4([C@@H]7[C@@H](O7)[C@H]([C@H]5O6)O)C)OC3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010694"}],"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":"C[C@@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]45O[C@@H]4[C@H](O)[C@@H]4O[C@@H]4[C@]5(C)[C@]33CC[C@]12CO3)[C@H](C)C(O)=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=WQTCLVQYDLVATO-GRTLLFEISA-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":["Alcohols and polyols","Benzenoids","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Epoxides","Ergostane steroids","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Naphthalenes","Naphthopyrans","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxepanes","Pyrans","Secondary alcohols","Steroids and steroid derivatives","Unsaturated fatty acids"],"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. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.","substituents":["Ergostane-skeleton","Naphthopyran","Naphthalene","Medium-chain fatty acid","Branched fatty acid","Oxepane","Cyclohexenone","Methyl-branched fatty acid","Heterocyclic fatty acid","Hydroxy fatty acid","Oxane","Unsaturated fatty acid","Pyran","Fatty acid","Fatty acyl","Cyclic alcohol","Ketone","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Oxirane","Ether","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carbonyl group","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"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/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/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/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/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. 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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","naphthalenes (CHEBI:25477)","medium-chain fatty acid (CHEBI:59554)","cyclohexenones (CHEBI:48953)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","oxacycle (CHEBI:38104)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","organic hydroxy compound (CHEBI:33822)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","branched-chain fatty acid (CHEBI:35819)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Ergosterols and C24-methyl derivatives (ST0103)","Fatty Acyls (FA)","Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}