{"id":6210,"npaid":"NPA006210","original_name":"Sterin B","mol_formula":"C12H14O3","mol_weight":"206.2410","exact_mass":"206.0943","inchikey":"GEZNZIMPYNLYAN-AATRIKPKSA-N","smiles":"CC(C)(/C=C/C1=C(C=CC(=C1)C=O)O)O","cluster_id":117,"node_id":111,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H14O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-8,14-15H,1-2H3/b6-5+","m_plus_h":"207.1016","m_plus_na":"229.0835","origin_reference":{"doi":"10.7164/antibiotics.55.208","pmid":12003003,"authors":"YUN, BONG-SIK; CHO, YANGRAE; LEE, IN-KYOUNG; CHO, SOO-MUK; LEE, TAE HO; YOO, ICK-DONG","title":"Sterins A and B, New Antioxidative Compounds from Stereum hirsutum","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"2","pages":"208-210"},"origin_organism":{"id":138,"type":"Fungus","genus":"Stereum","species":"hirsutum","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.208","structure_smiles":"CC(C)(/C=C/C1=C(C=CC(=C1)C=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004153"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},"smiles":"CC(C)(O)\\C=C\\C1=C(O)C=CC(C=O)=C1","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=GEZNZIMPYNLYAN-AATRIKPKSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aldehydes","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Cinnamyl alcohols","Hydrocarbon derivatives","Hydroxybenzaldehydes","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylpropanoids and polyketides","Styrenes","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.","substituents":["Cinnamyl alcohol","Hydroxybenzaldehyde","Benzaldehyde","Benzoyl","Styrene","Aryl-aldehyde","Phenol","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Monocyclic benzene moiety","Tertiary alcohol","Organooxygen compound","Aldehyde","Alcohol","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003978","name":"Hydroxybenzaldehydes","chemont_id":"CHEMONTID:0003978","description":"Organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzaldehyde (CHEBI:24673)","styrenes (CHEBI:26799)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenylpropanoid (CHEBI:26004)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","benzaldehydes (CHEBI:22698)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}