{"id":4875,"npaid":"NPA004875","original_name":"(3S,4R)-5-phenylpentane-1,3,4-triol","mol_formula":"C11H16O3","mol_weight":"196.2460","exact_mass":"196.1099","inchikey":"NBMFDNRJHLWVHY-WDEREUQCSA-N","smiles":"C1=CC=C(C=C1)C[C@H]([C@H](CCO)O)O","cluster_id":1718,"node_id":275,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H16O3/c12-7-6-10(13)11(14)8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+/m0/s1","m_plus_h":"197.1172","m_plus_na":"219.0991","origin_reference":{"doi":"10.1021/np500075m","pmid":24988471,"authors":"Choi, Jae-Hoon; Suzuki, Tomohiro; Okumura, Hiroshi; Noguchi, Keiichi; Kondo, Mitsuru; Nagai, Kaoru; Hirai, Hirofumi; Kawagishi, Hirokazu","title":"Endoplasmic reticulum stress suppressive compounds from the edible mushroom Mycoleptodonoides aitchisonii","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"7","pages":"1729-1733"},"origin_organism":{"id":2648,"type":"Fungus","genus":"Mycoleptodonoides","species":"aitchisonii","taxon":{"id":1533,"name":"Mycoleptodonoides","rank":"genus","taxon_db":"mycobank","external_id":"18098","ncbi_id":1076279,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1528,"name":"Phanerochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"80024","ncbi_id":396331}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500075m","structure_smiles":"C1=CC=C(C=C1)C[C@H]([C@H](CCO)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013021"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"OCC[C@H](O)[C@H](O)Cc1ccccc1","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=NBMFDNRJHLWVHY-WDEREUQCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Chemical entities","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Primary alcohols","Secondary alcohols"],"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 fatty alcohols. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}