{"id":28681,"npaid":"NPA028681","original_name":"Mycosporine-tau","mol_formula":"C10H17NO7S","mol_weight":"295.3130","exact_mass":"295.0726","inchikey":"OXQJFBVEKRZTDE-UHFFFAOYSA-N","smiles":"COC1=C(NCCS(=O)(=O)O)CC(O)(CO)CC1=O","cluster_id":8285,"node_id":5633,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H17NO7S/c1-18-9-7(11-2-3-19(15,16)17)4-10(14,6-12)5-8(9)13/h11-12,14H,2-6H2,1H3,(H,15,16,17)","m_plus_h":"296.0799","m_plus_na":"318.0618","origin_reference":{"doi":"10.1016/j.jphotobiol.2006.10.006","pmid":17182253,"authors":"Zhang L; Li L; Wu Q","title":"Protective effects of mycosporine-like amino acids of Synechocystis sp. PCC 6803 and their partial characterization.","journal":"Journal of Photochemistry and Photobiology B: Biology","year":2007,"volume":"86","issue":"3","pages":"240-245"},"origin_organism":{"id":9963,"type":"Bacterium","genus":"Synechocystis","species":"sp. PCC","taxon":{"id":453,"name":"Synechocystis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1142,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":449,"name":"Synechococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1890424},{"id":450,"name":"Merismopediaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890428}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.jphotobiol.2006.10.006","structure_smiles":"COC1=C(NCCS(=O)(=O)O)CC(O)(CO)CC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006690"}],"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":"COC1=C(CC(O)(CO)CC1=O)NCCS(O)(=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=OXQJFBVEKRZTDE-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1,2-diols","Alcohols and polyols","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Amines","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkylamines","Enamines","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Polyols","Primary alcohols","Secondary amines","Sulfonyls","Tertiary alcohols","Vinylogous amides"],"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 cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.","substituents":["Cyclohexenone","Organic sulfonic acid or derivatives","Organosulfonic acid or derivatives","Organosulfonic acid","Sulfonyl","Tertiary alcohol","Alkanesulfonic acid","Vinylogous amide","1,2-diol","Secondary aliphatic amine","Enamine","Alcohol","Primary alcohol","Organosulfur compound","Amine","Organonitrogen compound","Hydrocarbon derivative","Organic nitrogen compound","Organic oxide","Aliphatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003311","name":"Alkanesulfonic acids","chemont_id":"CHEMONTID:0003311","description":"Organic acids containing an alkane chain linked to a sulfonic acid group. They have the general structure RS(=O)2-OH (R = alkyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enamine (CHEBI:47989)","tertiary alcohol (CHEBI:26878)","sulfone (CHEBI:35850)","organosulfonic acid (CHEBI:33551)","alkanesulfonic acid (CHEBI:47901)","polyol (CHEBI:26191)","secondary amino compound (CHEBI:50995)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organosulfur compound (CHEBI:33261)","sulfonic acid derivative (CHEBI:33552)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Mycosporine and Mycosporine-like amino acids"],"pathway_results":["Amino acids and Peptides","Shikimates and Phenylpropanoids"],"superclass_results":["Mycosporine derivatives"]}}