{"id":10195,"npaid":"NPA010195","original_name":"Acinetoferrin","mol_formula":"C28H48N4O9","mol_weight":"584.7110","exact_mass":"584.3421","inchikey":"ZYPXWYPUWAXTQR-JOBJLJCHSA-N","smiles":"CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(C(=O)O)CC(=O)NCCCN(O)C(=O)/C=C/CCCCC","cluster_id":2398,"node_id":1886,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+","m_plus_h":"585.3494","m_plus_na":"607.3313","origin_reference":{"doi":"10.1007/bf00140488","pmid":8148619,"authors":"Okujo, N; Sakakibara, Y; Yoshida, T; Yamamoto, S","title":"Structure of acinetoferrin, a new citrate-based dihydroxamate siderophore from Acinetobacter haemolyticus","journal":"BioMetals","year":1994,"volume":"7","issue":"2","pages":"170-176"},"origin_organism":{"id":4032,"type":"Bacterium","genus":"Acinetobacter","species":"haemolyticus","taxon":{"id":82,"name":"Acinetobacter","rank":"genus","taxon_db":"lpsn","external_id":"515021","ncbi_id":469,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":81,"name":"Moraxellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":468}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/bf00140488","structure_smiles":"CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(C(=O)O)CC(=O)NCCCN(O)C(=O)/C=C/CCCCC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000295"},{"external_db_name":"npmrd","external_db_code":"NP0022751"}],"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":"CCCCC\\C=C\\C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)\\C=C\\CCCCC)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=ZYPXWYPUWAXTQR-JOBJLJCHSA-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","Alpha hydroxy acids and derivatives","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Hydrocarbon derivatives","Hydroxamic acids","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary carboxylic acid amides","Secondary carboxylic acid amides","Tertiary 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 hydroxy fatty acids. 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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":["branched-chain fatty acid (CHEBI:35819)","fatty amide (CHEBI:29348)","hydroxy monocarboxylic acid (CHEBI:35868)","tertiary alcohol (CHEBI:26878)","carboxamide (CHEBI:37622)","hydroxamic acid (CHEBI:24650)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","hydroxy fatty acid (CHEBI:24654)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","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)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","N-acyl amines (FA0802)","Hydroxy fatty acids (FA0105)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}