{"id":645,"npaid":"NPA000645","original_name":"Alternarosin A","mol_formula":"C22H24N2O7S2","mol_weight":"492.5750","exact_mass":"492.1025","inchikey":"FKTWUGWPZKJARC-NEEVBFIGSA-N","smiles":"CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@@]4(CC5=COC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)O)SC","cluster_id":83,"node_id":78,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H24N2O7S2/c1-12(25)31-16-5-7-30-11-14-9-22(33-3)19(27)23-17-13(10-29-6-4-15(17)26)8-21(23,32-2)20(28)24(22)18(14)16/h4-7,10-11,15-18,26H,8-9H2,1-3H3/t15-,16-,17-,18-,21+,22+/m0/s1","m_plus_h":"493.1098","m_plus_na":"515.0917","origin_reference":{"doi":"10.1021/np9002299","pmid":19685913,"authors":"Wang, Wenliang; Wang, Yi; Tao, Hongwen; Peng, Xiaoping; Liu, Peipei; Zhu, Weiming","title":"Cerebrosides of the halotolerant fungus Alternaria raphani isolated from a sea salt field","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"9","pages":"1695-1698"},"origin_organism":{"id":533,"type":"Fungus","genus":"Alternaria","species":"raphani","taxon":{"id":649,"name":"Alternaria","rank":"genus","taxon_db":"mycobank","external_id":"7106","ncbi_id":5598,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np9002299","structure_smiles":"CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@@]4(CC5=COC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)O)SC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008678"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CS[C@@]12CC3=COC=C[C@H](O)[C@H]3N1C(=O)[C@@]1(CC3=COC=C[C@H](OC(C)=O)[C@H]3N1C2=O)SC","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=FKTWUGWPZKJARC-NEEVBFIGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["2,5-dioxopiperazines","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Diazinanes","Dioxopiperazines","Hydrocarbon derivatives","Lactams","Monocarboxylic acids and derivatives","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Piperazines","Pyrrolidines","Secondary alcohols","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiodioxopiperazines","Thioethers","Thiohemiaminal derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. 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acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001666","name":"Thiohemiaminal derivatives","chemont_id":"CHEMONTID:0001666","description":"Compounds containing the thiohemiaminal group with the general structure R1SC(R2)(R3)N(R4)R5 (R1-R5=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = 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