{"id":5900,"npaid":"NPA005900","original_name":"3-Hydroxyoctadecanoic acid","mol_formula":"C18H36O3","mol_weight":"300.4830","exact_mass":"300.2664","inchikey":"POMQYTSPMKEQNB-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCC(CC(=O)O)O","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)","m_plus_h":"301.2737","m_plus_na":"323.2556","origin_reference":{"doi":"10.1128/jb.179.8.2766-2768.1997","pmid":9098079,"authors":"Carballeira, N M; Reyes, M; Sostre, A; Huang, H; Verhagen, M F; Adams, M W","title":"Unusual fatty acid compositions of the hyperthermophilic archaeon Pyrococcus furiosus and the bacterium Thermotoga maritima","journal":"Journal of Bacteriology","year":1997,"volume":"179","issue":"8","pages":"2766-2768"},"origin_organism":{"id":2440,"type":"Bacterium","genus":"Pyrococcus","species":"furiosus","taxon":{"id":588,"name":"Pyrococcus","rank":"genus","taxon_db":"lpsn","external_id":"517103","ncbi_id":2260,"ancestors":[{"id":565,"name":"Archaea","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2157},{"id":566,"name":"Euryarchaeota","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":28890},{"id":585,"name":"Thermococci","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":183968},{"id":586,"name":"Thermococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2258},{"id":587,"name":"Thermococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/jb.179.8.2766-2768.1997","structure_smiles":"CCCCCCCCCCCCCCCC(CC(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097034%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C21H40O4 / BUDDY: C21H40O4) with delta m/z 56.026 (putative explanation: unspecified|Acrolein addition +56|Propionate labeling reagent light form (N-term & K)|unspecified; atomic difference: 1C,2H,3N|3C,4H,1O|3C,4H,1O|3C,4H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136272%Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003140107%Spectral Match to 3-Hydroxyoctadecanoic Acid from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936808%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H33NO2) with delta m/z -29.015 (putative explanation: nan (reverse)|deamidation followed by esterification with ethanol (reverse); atomic difference: -1H,-2N|-2C,-3H,1N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936809%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C14H24O5) with delta m/z -28.106 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936810%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H32O3) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936811%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H28O3) with delta m/z -14.052 (putative explanation: Lys->Asn substitution; atomic difference: -2C,-6H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936812%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C17H32O2) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936813%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H32O4) with delta m/z -12.036 (putative explanation: Leu/Ile->Thr substitution|Val->Ser substitution|Dealkylation+hydroxylation; atomic difference: -2C,-4H,1O|-2C,-4H,1O|2C,4H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936814%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C18H35NO2) 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":"CCMSLIB00009936815%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C17H30O4) with delta m/z -2.052 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936816%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C18H34O3) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936817%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H37N4O) with delta m/z 1.031 (putative explanation: transamination; atomic difference: transformation)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936818%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C18H32O4) with delta m/z 11.964 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936819%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C19H36O3) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936820%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C18H34O4) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936821%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: unknown) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936822%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H26O5) with delta m/z 15.921 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936823%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C18H36O4) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936824%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C20H38O3) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936825%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C20H41NO2) with delta m/z 27.047 (putative explanation: Thr->Lys substitution|ethyl amino; atomic difference: 2C,5H,1N,-1O|2C,5H,1N,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936826%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C19H36O4) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936827%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C20H40O3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936828%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C20H34O3) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936829%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H37N7O) with delta m/z 43.043 (putative explanation: Carboxyl modification with ethanolamine|unspecified; atomic difference: 2C,5H,1N|2C,5H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936830%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C22H45NO2) with delta m/z 55.079 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009936831%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C21H40O4) with delta m/z 56.026 (putative explanation: unspecified|Acrolein addition +56|Propionate labeling reagent light form (N-term & K)|unspecified; atomic difference: 1C,2H,3N|3C,4H,1O|3C,4H,1O|3C,4H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097011%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H33NO2 / BUDDY: C16H33NO2) with delta m/z -29.015 (putative explanation: nan (reverse)|deamidation followed by esterification with ethanol (reverse); atomic difference: -1H,-2N|-2C,-3H,1N,-1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097012%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C14H24O5 / BUDDY: C14H24O5) with delta m/z -28.106 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097013%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H32O3 / BUDDY: C16H32O3) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097014%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H28O3 / BUDDY: C16H30O4) with delta m/z -14.052 (putative explanation: Lys->Asn substitution; atomic difference: -2C,-6H,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097015%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C17H32O2 / BUDDY: C17H34O3) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097016%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H32O4 / BUDDY: C16H32O4) with delta m/z -12.036 (putative explanation: Leu/Ile->Thr substitution|Val->Ser substitution|Dealkylation+hydroxylation; atomic difference: -2C,-4H,1O|-2C,-4H,1O|2C,4H,-1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097017%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H35NO2 / BUDDY: unknown) with delta m/z -3.007 (putative explanation: 13C3 label for SILAC (reverse); atomic difference: 3C,-3C[13]) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097018%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C17H30O4 / BUDDY: C17H30O4) with delta m/z -2.052 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097019%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H34O3 / BUDDY: C18H34O3) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097020%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H37N4O / BUDDY: C18H39NO2) with delta m/z 1.031 (putative explanation: transamination; atomic difference: transformation) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097021%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H32O4 / BUDDY: C18H32O4) with delta m/z 11.964 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097022%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C19H36O3 / BUDDY: C19H36O3) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097023%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H34O4 / BUDDY: C18H34O4) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097024%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C19H38O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097025%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H26O5 / BUDDY: C16H28O6) with delta m/z 15.921 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097026%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H36O4 / BUDDY: C18H36O4) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097027%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C20H38O3 / BUDDY: C20H38O3) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097028%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C20H41NO2 / BUDDY: C20H41NO2) with delta m/z 27.047 (putative explanation: Thr->Lys substitution|ethyl amino; atomic difference: 2C,5H,1N,-1O|2C,5H,1N,-1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097029%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C19H36O4 / BUDDY: C19H36O4) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097030%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C20H40O3 / BUDDY: C20H40O3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097031%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C20H34O3 / BUDDY: C20H36O4) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097032%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C16H37N7O / BUDDY: C16H37N7O) with delta m/z 43.043 (putative explanation: Carboxyl modification with ethanolamine|unspecified; atomic difference: 2C,5H,1N|2C,5H,1N) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012097033%Suspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C22H45NO2 / BUDDY: C22H45NO2) with delta m/z 55.079 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0023408"}],"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":"CCCCCCCCCCCCCCCC(O)CC(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=POMQYTSPMKEQNB-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","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Long-chain fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","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 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","Hydroxy fatty acid","Beta-hydroxy acid","Hydroxy acid","Secondary alcohol","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","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/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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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":[{"source":"CHEBI","source_id":"CHEBI:50578","annotations":["3-hydroxy monocarboxylic acid"]},{"source":"LIPID MAPS","source_id":"LMFA02000121","annotations":["Other Octadecanoids"]}],"predicted_chebi_terms":["hydroxy fatty acid (CHEBI:24654)","3-hydroxy carboxylic acid (CHEBI:61355)","secondary alcohol (CHEBI:35681)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Hydroxy fatty acids (FA0105)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Hydroxy fatty acids","Other Octadecanoids"],"pathway_results":["Fatty acids"],"superclass_results":["Octadecanoids","Fatty Acids and Conjugates"]}}