{"id":32258,"npaid":"NPA032258","original_name":"Zelkovamycin C","mol_formula":"C36H45N9O10S","mol_weight":"795.8760","exact_mass":"795.3010","inchikey":"OORNONOEAPJBHY-IXVWJLNKSA-N","smiles":"C/C=C1\\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](CC2=CNC3=C2C(OC)=C(O)C=C3)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)CN(C)C1=O","cluster_id":1798,"node_id":1457,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H45N9O10S/c1-8-20-30(50)41-21(9-2)34(53)45(6)15-27(49)39-17(3)33-43-24(16-56-33)31(51)42-23(12-19-13-37-22-10-11-25(47)29(55-7)28(19)22)32(52)44-36(5,18(4)46)35(54)38-14-26(48)40-20/h9-11,13,16-17,20,23,37,47H,8,12,14-15H2,1-7H3,(H,38,54)(H,39,49)(H,40,48)(H,41,50)(H,42,51)(H,44,52)/b21-9-/t17-,20-,23+,36+/m1/s1","m_plus_h":"796.3083","m_plus_na":"818.2902","origin_reference":{"doi":"10.1021/acs.orglett.0c03565","pmid":33216552,"authors":"Hao, Xiaomeng; Yu, Jiaqing; Wang, Yujia; Connolly, Jack A; Liu, Yufeng; Zhang, Yuqin; Yu, Liyan; Cen, Shan; Goss, Rebecca J M; Gan, Maoluo","title":"Zelkovamycins B-E, Cyclic Octapeptides Containing Rare Amino Acid Residues from an Endophytic Kitasatospora sp.","journal":"Organic Letters","year":2020,"volume":"22","issue":"23","pages":"9346-9350"},"origin_organism":{"id":2855,"type":"Bacterium","genus":"Kitasatospora","species":"sp.","taxon":{"id":281,"name":"Kitasatospora","rank":"genus","taxon_db":"lpsn","external_id":"515888","ncbi_id":2063,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.0c03565","structure_smiles":"C/C=C1\\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](CC2=CNC3=C2C(OC)=C(O)C=C3)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)CN(C)C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002370"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","N-acylserotonin","Serotonin","N-acyl-alpha amino acid or derivatives","Macrolactam","Alpha-amino acid amide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Indole or derivatives","Indole","Thiazolecarboxylic acid or derivatives","Thiazolecarboxamide","Anisole","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Fatty acyl","Benzenoid","Substituted pyrrole","N-acyl-amine","Fatty amide","Heteroaromatic compound","Thiazole","Tertiary carboxylic acid amide","Pyrrole","Azole","Lactam","Ketone","Imidothioester","Carboxamide group","Amino acid or derivatives","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Secondary amine","Imidothioic acid or derivatives","Ether","Secondary aliphatic amine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004271","name":"N-acylserotonins","chemont_id":"CHEMONTID:0004271","description":"Aromatic heterocyclic compounds containing a serotonin, in which the amine group is acylated."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). 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