{"id":5175,"npaid":"NPA005175","original_name":"Orfamide C","mol_formula":"C62H110N10O17","mol_weight":"1267.6150","exact_mass":"1266.8050","inchikey":"STDTUHSFISWYFO-UHFFFAOYSA-N","smiles":"CCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O","cluster_id":149,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C62H110N10O17/c1-15-17-18-19-20-21-22-23-40(75)30-48(76)63-42(26-33(3)4)54(80)64-41(24-25-49(77)78)53(79)72-52-39(14)89-62(88)50(37(11)12)70-59(85)47(32-74)69-56(82)44(28-35(7)8)65-55(81)43(27-34(5)6)66-58(84)46(31-73)68-57(83)45(29-36(9)10)67-60(86)51(38(13)16-2)71-61(52)87/h33-47,50-52,73-75H,15-32H2,1-14H3,(H,63,76)(H,64,80)(H,65,81)(H,66,84)(H,67,86)(H,68,83)(H,69,82)(H,70,85)(H,71,87)(H,72,79)(H,77,78)","m_plus_h":"1267.8123","m_plus_na":"1289.7942","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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.chembiol.2006.11.007","structure_smiles":"CCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(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}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000399"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577549%Orfamide_C_59459_dereplictor_pv_2.17537e-28%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140963%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C76H122O18) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004679300%3%Putative&orfamide&C"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980752%Suspect related to Putative orfamide C (predicted molecular formula: C70H110O18) 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":"CCMSLIB00009980753%Suspect related to Putative orfamide C (predicted molecular formula: unknown) 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":"CCMSLIB00009980754%Suspect related to Putative orfamide C (predicted molecular formula: unknown) with delta m/z -14.007 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980755%Suspect related to Putative orfamide C (predicted molecular formula: unknown) with delta m/z 12.036 (putative explanation: Ser->Val substitution|Thr->Leu/Ile substitution; atomic difference: 2C,4H,-1O|2C,4H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980756%Suspect related to Putative orfamide C (predicted molecular formula: C85H109N3O7) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980757%Suspect related to Putative orfamide C (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":"CCMSLIB00009980758%Suspect related to Putative orfamide C (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":"CCMSLIB00009980759%Suspect related to Putative orfamide C (predicted molecular formula: unknown) with delta m/z 54.047 (putative explanation: unspecified; atomic difference: 4C,6H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009980760%Suspect related to Putative orfamide C (predicted molecular formula: unknown) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140955%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: C70H110O18 / BUDDY: C70H110O18) 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":"CCMSLIB00012140956%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C71H112O18) 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":"CCMSLIB00012140957%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C72H108N4O14) with delta m/z -14.007 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140958%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C74H118O17) with delta m/z 12.036 (putative explanation: Ser->Val substitution|Thr->Leu/Ile substitution; atomic difference: 2C,4H,-1O|2C,4H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140959%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: C85H109N3O7 / BUDDY: C72H117NO18) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012140960%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C74H116O18) 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":"gnps","external_db_code":"CCMSLIB00012140961%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C74H118O18) 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":"CCMSLIB00012140962%Suspect related to Putative orfamide C (predicted molecular formula SIRIUS: unknown / BUDDY: C72H120O21) with delta m/z 54.047 (putative explanation: unspecified; atomic difference: 4C,6H) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0006858"}],"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":"CCCCCCCCCC(O)CC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC1C(C)OC(=O)C(N=C(O)C(CO)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CO)N=C(O)C(CC(C)C)N=C(O)C(N=C1O)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=STDTUHSFISWYFO-UHFFFAOYSA-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 esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Branched fatty acids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic depsipeptides","Depsipeptides","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Lactones","Lipids and lipid-like molecules","Macrolactams","Organic 1,3-dipolar compounds","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","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"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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