{"id":1606,"npaid":"NPA001606","original_name":"Orfamide A","mol_formula":"C64H114N10O17","mol_weight":"1295.6690","exact_mass":"1294.8363","inchikey":"AFOLBAYDTRBYBA-OZXDDRKESA-N","smiles":"CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C","cluster_id":149,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C64H114N10O17/c1-15-17-18-19-20-21-22-23-24-25-42(77)32-50(78)65-44(28-35(3)4)56(82)66-43(26-27-51(79)80)55(81)74-54-41(14)91-64(90)52(39(11)12)72-61(87)49(34-76)71-58(84)46(30-37(7)8)67-57(83)45(29-36(5)6)68-60(86)48(33-75)70-59(85)47(31-38(9)10)69-62(88)53(40(13)16-2)73-63(54)89/h35-49,52-54,75-77H,15-34H2,1-14H3,(H,65,78)(H,66,82)(H,67,83)(H,68,86)(H,69,88)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,81)(H,79,80)/t40-,41+,42+,43+,44-,45-,46-,47+,48+,49+,52-,53+,54+/m0/s1","m_plus_h":"1295.8436","m_plus_na":"1317.8255","origin_reference":{"doi":"10.1016/j.chembiol.2006.11.007","pmid":17254952,"authors":"Gross, Harald; Stockwell, Virginia O; Henkels, Marcella D; Nowak-Thompson, Brian; Loper, Joyce E; Gerwick, William H","title":"The genomisotopic approach: a systematic method to isolate products of orphan biosynthetic gene clusters","journal":"Chemistry & Biology","year":2007,"volume":"14","issue":"1","pages":"53"},"origin_organism":{"id":1167,"type":"Bacterium","genus":"Pseudomonas","species":"fluorescens Pf-5","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"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":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1002/chem.202104417","structure_smiles":"CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1016/j.chembiol.2006.11.007","structure_smiles":"CCCCCCCCCCCC(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1002/chem.202104417","structure_smiles":"CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000399"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577498%Orfamide_A_59349_dereplictor_pv_1.32754e-43%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140949%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: unknown / BUDDY: C76H122O18) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004679298%3%Putative&orfamide&A"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980736%Suspect related to Putative orfamide A (predicted molecular formula: C70H110O18) with delta m/z -56.062 (putative explanation: Dealkylation|Leu/Ile->Gly substitution; atomic difference: -4C,-8H|-4C,-8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980737%Suspect related to Putative orfamide A (predicted molecular formula: C65H118O23) 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":"CCMSLIB00009980738%Suspect related to Putative orfamide A (predicted molecular formula: C67H122O22) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980739%Suspect related to Putative orfamide A (predicted molecular formula: C56H116N10O22) 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":"CCMSLIB00009980740%Suspect related to Putative orfamide A (predicted molecular formula: unknown) 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":"CCMSLIB00009980741%Suspect related to Putative orfamide A (predicted molecular formula: C67H120O23) with delta m/z -2.007 (putative explanation: O isotope (reverse)|O18 Labeling (reverse); atomic difference: -(18)O|1O,-1O[18])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980742%Suspect related to Putative orfamide A (predicted molecular formula: unknown) 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":"CCMSLIB00009980743%Suspect related to Putative orfamide A (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":"CCMSLIB00009980744%Suspect related to Putative orfamide A (predicted molecular formula: unknown) with delta m/z 21.984 (putative explanation: Sodium adduct|glyoxal-derived AGE; atomic difference: -1H,1Na|2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980745%Suspect related to Putative orfamide A (predicted molecular formula: unknown) 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":"CCMSLIB00009980746%Suspect related to Putative orfamide A (predicted molecular formula: unknown) 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":"CCMSLIB00012140939%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: C70H110O18 / BUDDY: C70H110O18) with delta m/z -56.062 (putative explanation: Dealkylation|Leu/Ile->Gly substitution; atomic difference: -4C,-8H|-4C,-8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140940%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: C65H118O23 / BUDDY: C79H110O13) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140941%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: C67H122O22 / BUDDY: C74H118O17) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140942%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: C56H116N10O22 / BUDDY: C69H116O21) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140943%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: unknown / BUDDY: C74H116O18) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140944%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: C67H120O23 / BUDDY: C78H116O15) with delta m/z -2.007 (putative explanation: O isotope (reverse)|O18 Labeling (reverse); atomic difference: -(18)O|1O,-1O[18]) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140945%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: unknown / BUDDY: C75H118O18) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140946%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: unknown / BUDDY: C75H120O18) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140947%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: unknown / BUDDY: C76H116O18) with delta m/z 21.984 (putative explanation: Sodium adduct|glyoxal-derived AGE; atomic difference: -1H,1Na|2C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140948%Suspect related to Putative orfamide A (predicted molecular formula SIRIUS: unknown / BUDDY: C72H120O21) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0006856"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CCCCCCCCCCCC(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC1=O)C(C)CC)C(C)C","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=AFOLBAYDTRBYBA-MAUDZENVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Glutamic acid and derivatives","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Lactams","Lactones","Leucine and derivatives","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Primary alcohols","Secondary alcohols","Secondary carboxylic acid amides"],"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 cyclic depsipeptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glutamic acid derivative (CHEBI:24315)","leucine derivative (CHEBI:47003)","lactam (CHEBI:24995)","macrolide (CHEBI:25106)","alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","azamacrocycle (CHEBI:52898)","amino acid amide (CHEBI:22475)","heterocyclic fatty acid (CHEBI:48847)","branched-chain fatty acid (CHEBI:35819)","hydroxy fatty acid (CHEBI:24654)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Heterocyclic fatty acids (FA0115)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Dicarboxylic acids (FA0117)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}