{"id":24775,"npaid":"NPA024775","original_name":"Mandelalide C","mol_formula":"C28H42O10","mol_weight":"538.6340","exact_mass":"538.2778","inchikey":"AJLATFUSRAYDMR-HRWQENBOSA-N","smiles":"C[C@@H]/1C[C@@H]2C[C@@H](C[C@@H](O2)C[C@@H]([C@@]3([C@H]([C@@H](C[C@H]([C@H]4C[C@H]([C@H](O4)C/C=C\\C=C1)C)O)OC3=O)O)O)OC(=O)C)O","cluster_id":7554,"node_id":5168,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O10/c1-15-7-5-4-6-8-22-16(2)10-23(37-22)21(31)14-24-26(32)28(34,27(33)38-24)25(35-17(3)29)13-20-12-18(30)11-19(9-15)36-20/h4-7,15-16,18-26,30-32,34H,8-14H2,1-3H3/b6-4-,7-5+/t15-,16+,18-,19+,20+,21+,22+,23+,24+,25-,26-,28-/m0/s1","m_plus_h":"539.2851","m_plus_na":"561.2670","origin_reference":{"doi":"10.1128/mSystems.00096-17","pmid":29181447,"authors":"Lopera J; Miller IJ; McPhail KL; Kwan JC","title":"Increased Biosynthetic Gene Dosage in a Genome-Reduced Defensive Bacterial Symbiont.","journal":"mSystems","year":2017,"volume":"2","issue":"6","pages":"e00096-17"},"origin_organism":{"id":8804,"type":"Bacterium","genus":"Didemnitutus","species":"mandela","taxon":{"id":539,"name":"Didemnitutus","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":2055839,"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":"10.1128/mSystems.00096-17","structure_smiles":"C[C@@H]/1C[C@@H]2C[C@@H](C[C@@H](O2)C[C@@H]([C@@]3([C@H]([C@@H](C[C@H]([C@H]4C[C@H]([C@H](O4)C/C=C\\C=C1)C)O)OC3=O)O)O)OC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017280"}],"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":"[H]\\C1=C(/[H])\\C(\\[H])=C([H])\\[C@]([H])(C)C[C@]2([H])C[C@]([H])(O)C[C@]([H])(C[C@]([H])(OC(C)=O)[C@@]3(O)C(=O)O[C@]([H])(C[C@@]([H])(O)[C@@]4([H])C[C@@]([H])(C)[C@@]([H])(C1)O4)[C@]3([H])O)O2","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=AJLATFUSRAYDMR-HRWQENBOSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Macrolides and analogues","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans"],"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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Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lactone (CHEBI:25000)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}