{"id":33528,"npaid":"NPA033528","original_name":"Palmerolide H","mol_formula":"C36H52N2O10S","mol_weight":"704.8830","exact_mass":"704.3343","inchikey":"VKRXGBUTDVKCIK-XTMPFRGYSA-N","smiles":"C=C(C)C/C(C)=C\\C(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OS(=O)(=O)O)/C=C\\[C@@H](O)[C@@H](OC(N)=O)CCC/C=C/C(=O)O1","cluster_id":9638,"node_id":6443,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H52N2O10S/c1-25(2)21-28(5)24-34(40)38-20-19-27(4)22-29(6)33-23-26(3)13-9-7-10-14-30(48-49(43,44)45)17-18-31(39)32(47-36(37)42)15-11-8-12-16-35(41)46-33/h7,9,12-13,16-20,22,24,29-33,39H,1,8,10-11,14-15,21,23H2,2-6H3,(H2,37,42)(H,38,40)(H,43,44,45)/b9-7+,16-12+,18-17-,20-19+,26-13+,27-22+,28-24-/t29-,30+,31-,32+,33-/m1/s1","m_plus_h":"705.3416","m_plus_na":"727.3235","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":"C=C(C)C/C(C)=C\\C(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OS(=O)(=O)O)/C=C\\[C@@H](O)[C@@H](OC(N)=O)CCC/C=C/C(=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)CC(C)=C)[C@H]1C\\C(C)=C\\C=C\\CC[C@H](OS(O)(=O)=O)\\C=C/[C@@H](O)[C@H](CCC\\C=C\\C(=O)O1)OC(N)=O","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=VKRXGBUTDVKCIK-XTMPFRGYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkyl sulfates","Alpha,beta-unsaturated carboxylic esters","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbamate esters","Carbamic acids and derivatives","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","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Secondary alcohols","Sulfuric acid esters","Sulfuric acid monoesters"],"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). 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