{"id":32751,"npaid":"NPA032751","original_name":"1233B","mol_formula":"C18H30O6","mol_weight":"342.4320","exact_mass":"342.2042","inchikey":"QFZISQBFEIXWDM-UHFFFAOYSA-N","smiles":"CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O","cluster_id":7963,"node_id":5414,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)","m_plus_h":"343.2115","m_plus_na":"365.1934","origin_reference":{"doi":"10.1039/J39710003888","pmid":5169001,"authors":"Aldridge, D. C.; Giles, D.; Turner, W. B.","title":"Antibiotic 1233A: a fungal beta-lactone.","journal":"Journal of the Chemical Society C: Organic","year":1971,"volume":"23","issue":"None","pages":"3888-3891"},"origin_organism":{"id":10612,"type":"Fungus","genus":"Cephalosporium","species":"sp. ACC1233","taxon":{"id":964,"name":"Cephalosporium","rank":"genus","taxon_db":"mycobank","external_id":"7525","ncbi_id":81097,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/J39710003888","structure_smiles":"CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002525"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847643%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721493%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721491%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721492%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721494%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722034%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722035%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722036%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722037%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722038%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722039%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722040%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722041%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968718%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (predicted molecular formula: C19H30O5) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968719%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] (predicted molecular formula: unknown) with delta m/z -3.007 (putative explanation: 13C3 label for SILAC (reverse); atomic difference: 3C,-3C[13])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968720%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based: Match] (predicted molecular formula: C21H30NO4) with delta m/z 18.017 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009968721%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based: Match] (predicted molecular formula: C11H28N8O7) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685100%(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685101%(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685102%(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004685103%(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128921%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (predicted molecular formula SIRIUS: C19H30O5 / BUDDY: C19H30O5) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128922%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -3.007 (putative explanation: 13C3 label for SILAC (reverse); atomic difference: 3C,-3C[13]) [2M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128923%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based: Match] (predicted molecular formula SIRIUS: C21H30NO4 / BUDDY: C24H28N2O) with delta m/z 18.017 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847642%NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012128924%Suspect related to NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based: Match] (predicted molecular formula SIRIUS: C11H28N8O7 / BUDDY: C16H28N6O5) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N) [M-H2O+H]+%4"}],"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":"[H]C(C(O)=O)=C(C)C([H])=C(C)CC(C)CCCCC(O)C(CO)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=QFZISQBFEIXWDM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Alcohols and polyols","Beta hydroxy acids and derivatives","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","Secondary alcohols","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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.","substituents":["Long-chain fatty acid","Beta-hydroxy acid","Branched fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Dicarboxylic acid or derivatives","Unsaturated fatty acid","Hydroxy acid","Secondary alcohol","Carboxylic acid","Carboxylic acid derivative","Primary alcohol","Alcohol","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organic oxygen compound","Organooxygen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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."},{"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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","3-hydroxy carboxylic acid (CHEBI:61355)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Branched fatty acids","Hydroxy fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}