{"id":8944,"npaid":"NPA008944","original_name":"Microsclerodermin M","mol_formula":"C44H54N8O12","mol_weight":"886.9600","exact_mass":"886.3861","inchikey":"QHVAQCHLFYOGDB-UIXLQRKESA-N","smiles":"CN1CC(=O)N[C@@H](C(=O)NCC(=O)NC[C@@H](CC(=O)N[C@@H]([C@@H](C(=O)N[C@@H]2CC(=O)N[C@]2(CC1=O)O)O)[C@@H]([C@H](CC=CC=CC=CC3=CC=CC=C3)O)O)O)CC4=CNC5=CC=CC=C54","cluster_id":3763,"node_id":2825,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H54N8O12/c1-52-25-37(58)48-31(18-27-22-45-30-16-11-10-15-29(27)30)42(62)47-24-36(57)46-23-28(53)19-34(55)50-39(41(61)43(63)49-33-20-35(56)51-44(33,64)21-38(52)59)40(60)32(54)17-9-4-2-3-6-12-26-13-7-5-8-14-26/h2-16,22,28,31-33,39-41,45,53-54,60-61,64H,17-21,23-25H2,1H3,(H,46,57)(H,47,62)(H,48,58)(H,49,63)(H,50,55)(H,51,56)/t28-,31-,32+,33-,39-,40-,41+,44-/m1/s1","m_plus_h":"887.3934","m_plus_na":"909.3753","origin_reference":{"doi":"10.1021/ja4054509","pmid":24124771,"authors":"Hoffmann, Thomas; Müller, Stefan; Nadmid, Suvd; Garcia, Ronald; Müller, Rolf","title":"Microsclerodermins from Terrestrial Myxobacteria: An Intriguing Biosynthesis Likely Connected to a Sponge Symbiont","journal":"Journal of the American Chemical Society","year":2013,"volume":"135","issue":"45","pages":"16904-16911"},"origin_organism":{"id":3757,"type":"Bacterium","genus":"Sorangium","species":"and","taxon":{"id":182,"name":"Sorangium","rank":"genus","taxon_db":"lpsn","external_id":"516617","ncbi_id":39643,"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":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":177,"name":"Polyangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja4054509","structure_smiles":"CN1CC(=O)N[C@@H](C(=O)NCC(=O)NC[C@@H](CC(=O)N[C@@H]([C@@H](C(=O)N[C@@H]2CC(=O)N[C@]2(CC1=O)O)O)[C@@H]([C@H](CC=CC=CC=CC3=CC=CC=C3)O)O)O)CC4=CNC5=CC=CC=C54","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001019"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000427299%1%Microsclerodermin&M"},{"external_db_name":"npmrd","external_db_code":"NP0012170"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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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/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"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/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"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/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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","styrenes (CHEBI:26799)","pyrroles (CHEBI:26455)","pyrrolidin-2-ones (CHEBI:74223)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}