{"id":33523,"npaid":"NPA033523","original_name":"Palmerolide C","mol_formula":"C33H48N2O7","mol_weight":"584.7540","exact_mass":"584.3462","inchikey":"BMKCISMFGDXUPH-MAVXHYCFSA-N","smiles":"CC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C\\C=C\\CCC[C@H](OC(N)=O)[C@H](O)[C@@H](O)/C=C/CCC=CC(=O)O1","cluster_id":9638,"node_id":6443,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H48N2O7/c1-23(2)20-30(37)35-19-18-25(4)21-26(5)29-22-24(3)14-10-6-8-12-16-28(42-33(34)40)32(39)27(36)15-11-7-9-13-17-31(38)41-29/h6,10-11,13-15,17-21,26-29,32,36,39H,7-9,12,16,22H2,1-5H3,(H2,34,40)(H,35,37)/b10-6+,15-11+,17-13?,19-18+,24-14-,25-21+/t26-,27+,28+,29-,32-/m1/s1","m_plus_h":"585.3535","m_plus_na":"607.3354","origin_reference":{"doi":"10.3389/fchem.2021.802574","pmid":35004620,"authors":"Avalon, Nicole E.; Murray, Alison E.; Daligault, Hajnalka E.; Lo, Chien-Chi; Davenport, Karen W.; Dichosa, Armand E. K.; Chain, Patrick S. G.; Baker, Bill J.","title":"Bioinformatic and Mechanistic Analysis of the Palmerolide PKS-NRPS Biosynthetic Pathway From the Microbiome of an Antarctic Ascidian","journal":"Frontiers in Chemistry","year":2021,"volume":"9","issue":null,"pages":"802574"},"origin_organism":{"id":10829,"type":"Bacterium","genus":"Candidatus Synoicihabitans","species":"palmerolidicus","taxon":{"id":1945,"name":"Candidatus Synoicihabitans","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":null,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":535,"name":"Verrucomicrobia","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":74201},{"id":536,"name":"Opitutae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":414999},{"id":537,"name":"Opitutales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":415000},{"id":538,"name":"Opitutaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":134623}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3389/fchem.2021.802574","structure_smiles":"CC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C\\C=C\\CCC[C@H](OC(N)=O)[C@H](O)[C@@H](O)/C=C/CCC=CC(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"C[C@H](\\C=C(/C)\\C=C\\NC(=O)C=C(C)C)[C@H]1C\\C(C)=C/C=C/CCC[C@@H](OC(N)=O)[C@@H](O)[C@@H](O)\\C=C\\CC\\C=C\\C(=O)O1","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=BMKCISMFGDXUPH-KJOVWIKKSA-N","subclass":null,"ancestors":["1,2-diols","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbamate esters","Carbamic acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","N-acyl-amine","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carbamic acid ester","1,2-diol","Carboxamide group","Carboxylic acid ester","Lactone","Secondary carboxylic acid amide","Secondary alcohol","Carboxylic acid derivative","Oxacycle","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Alcohol","Hydrocarbon derivative","Organic oxide","Organic nitrogen compound","Organic oxygen compound","Carbonyl group","Organonitrogen compound","Organooxygen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","enoate ester (CHEBI:51702)","carbamate ester (CHEBI:23003)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","carbon oxoacid (CHEBI:35605)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)","Fatty amides (FA08)"]}}