{"id":18495,"npaid":"NPA018495","original_name":"Surfactin","mol_formula":"C52H91N7O13","mol_weight":"1022.3360","exact_mass":"1021.6675","inchikey":"AFWTZXXDGQBIKW-DZESRJJCSA-N","smiles":"CCCCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37-,38+,39+,40-,41-,45-/m0/s1","m_plus_h":"1022.6748","m_plus_na":"1044.6567","origin_reference":{"doi":"10.1080/00021369.1969.10859409","pmid":null,"authors":"Kakinuma, Atsushi; Sugino, Hiromu; Isono, Masao; Tamura, Gakuzo; Arima, Kei","title":"Determination of fatty acid in surfactin and elucidation of the total structure of surfactin","journal":"Agricultural and Biological Chemistry","year":1969,"volume":"33","issue":"6","pages":"973-976"},"origin_organism":{"id":6457,"type":"Bacterium","genus":"Bacillus","species":"sp. SNA-60-367","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/00021369.1969.10859409","structure_smiles":"CCCCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000433"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001082%Suspect related to Surfactin (predicted molecular formula: C51H87N15O7) with delta m/z -13.981 (putative explanation: Asp->Thr substitution; atomic difference: 2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001104%Suspect related to Surfactin (predicted molecular formula: C53H91N15O7) with delta m/z 14.033 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001105%Suspect related to Surfactin (predicted molecular formula: C47H97N15O12) with delta m/z 28.055 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001112%Suspect related to Surfactin (predicted molecular formula: C43H86N22O6) with delta m/z -0.947 (putative explanation: Glu->Lys substitution; atomic difference: 1C,5H,1N,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001116%Suspect related to Surfactin (predicted molecular formula: C51H91N9O12) with delta m/z 14.033 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001117%Suspect related to Surfactin (predicted molecular formula: C55H89N7O11) with delta m/z 16.01 (putative explanation: Asp->Met substitution; 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