{"id":25563,"npaid":"NPA025563","original_name":"Kendomycin D","mol_formula":"C34H49NO8S","mol_weight":"631.8320","exact_mass":"631.3179","inchikey":"QWQCRFWOSZYFRF-XZDRQHPQSA-N","smiles":"C[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C=C4C3=C([C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)SC[C@H](C(=O)O)NC(=O)C)O)C)C)C","cluster_id":3418,"node_id":2583,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H49NO8S/c1-16-9-10-26-21(6)20(5)22(7)31(42-26)29-28-27(14-25(37)30(29)38)43-34(41,19(4)13-18(3)12-17(2)11-16)32(28)44-15-24(33(39)40)35-23(8)36/h11,14,16,18-22,24,26,31,38,41H,9-10,12-13,15H2,1-8H3,(H,35,36)(H,39,40)/b17-11+/t16-,18+,19-,20-,21+,22+,24+,26+,31+,34-/m0/s1","m_plus_h":"632.3252","m_plus_na":"654.3071","origin_reference":{"doi":"10.1021/acs.jnatprod.9b00654","pmid":31765156,"authors":"Zhang S; Xie Q; Sun C; Tian XP; Gui C; Qin X; Zhang H; Ju J","title":"Cytotoxic Kendomycins Containing the Carbacylic Ansa Scaffold from the Marine-Derived Verrucosispora sp. SCSIO 07399.","journal":"Journal of Natural Products","year":2019,"volume":null,"issue":null,"pages":null},"origin_organism":{"id":9358,"type":"Bacterium","genus":"Verrucosispora","species":"sp. SCSIO 07399","taxon":{"id":257,"name":"Verrucosispora","rank":"genus","taxon_db":"lpsn","external_id":"516898","ncbi_id":84593,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.9b00654","structure_smiles":"C[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C=C4C3=C([C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)SC[C@H](C(=O)O)NC(=O)C)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020873"},{"external_db_name":"npmrd","external_db_code":"NP0282284"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H]\\C1=C(C)/C[C@@]([H])(C)C[C@]([H])(C)[C@]2(O)OC3=CC(=O)C(O)=C(C3=C2SC[C@@]([H])(N=C(C)O)C(O)=O)[C@]2([H])O[C@]([H])(CC[C@]1([H])C)[C@]([H])(C)[C@]([H])(C)[C@@]2([H])C","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=QWQCRFWOSZYFRF-XZDRQHPQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzofurans","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cysteine and derivatives","Dialkyl ethers","Dihydrofurans","Enols","Ethers","Fatty Acyls","Fatty acids and conjugates","Hemiacetals","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxanes","Propargyl-type 1,3-dipolar organic compounds","Sulfenyl compounds","Thioenol ethers","Thioethers","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. 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Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cysteine derivative (CHEBI:23509)","benzofurans (CHEBI:35259)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","dihydrofuran (CHEBI:51659)","organic sulfide (CHEBI:16385)","hemiacetal (CHEBI:5653)","cyclic ketone (CHEBI:3992)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","enol (CHEBI:33823)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":true,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}