{"id":21427,"npaid":"NPA021427","original_name":"Tetrocarcin B","mol_formula":"C61H86N2O22","mol_weight":"1199.3510","exact_mass":"1198.5672","inchikey":"VTKZSPDLXGUJCG-COUSUYLLSA-N","smiles":"C[C@H]1C[C@@H](C([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\\C[C@@H](C(=C[C@@H]4[C@H](C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)OC(=O)C)OC8CC(C(OC8)C)OC9CC(C(C(O9)C)O)O)C","cluster_id":2283,"node_id":1808,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C61H86N2O22/c1-27-13-16-43(82-48-24-59(10,63(73)74)54(34(8)79-48)62-58(72)75-12)28(2)18-40-41(66)19-36(25-64)23-61(40)56(70)49(57(71)85-61)55(69)60(11)39(27)15-14-38-50(60)29(3)17-30(4)52(38)84-47-22-45(53(33(7)78-47)80-35(9)65)81-37-20-44(31(5)76-26-37)83-46-21-42(67)51(68)32(6)77-46/h13-15,18-19,25,29-34,37-48,50-54,66-69H,16-17,20-24,26H2,1-12H3,(H,62,72)/b27-13-,28-18?,55-49?/t29-,30-,31?,32?,33-,34+,37?,38-,39-,40+,41-,42?,43-,44?,45+,46?,47-,48-,50+,51?,52?,53-,54-,59-,60+,61?/m0/s1","m_plus_h":"1199.5745","m_plus_na":"1221.5564","origin_reference":{"doi":"10.7164/antibiotics.33.668","pmid":6893447,"authors":"Tomita F; Tamaoki T; Shirahata K; Kasai M; Morimoto M; Ohkubo S; Mineura K; Ishii S","title":"NOVEL ANTITUMOR ANTIBIOTICS, TETROCARCINS","journal":"Journal of Antibiotics","year":1980,"volume":"33","issue":"6","pages":"668-670"},"origin_organism":{"id":6604,"type":"Bacterium","genus":"Micromonospora","species":"chalcea YK1109","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":"10.7164/antibiotics.33.668","structure_smiles":"C[C@H]1C[C@@H](C([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\\C[C@@H](C(=C[C@@H]4[C@H](C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)OC(=O)C)OC8CC(C(OC8)C)OC9CC(C(C(O9)C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021985"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C1=C(C)\\[C@]2([H])C=C[C@]3([H])C([H])(O[C@@]4([H])C[C@@]([H])(OC5([H])COC([H])(C)C([H])(C5)OC5([H])CC([H])(O)C([H])(O)C([H])(C)O5)[C@@]([H])(OC(C)=O)[C@]([H])(C)O4)[C@@]([H])(C)C[C@]([H])(C)[C@@]3([H])[C@]2(C)C(O)=C2C(=O)OC3(CC(C=O)=C[C@]([H])(O)[C@@]3([H])C([H])=C(C)[C@]([H])(C1)O[C@@]1([H])C[C@](C)(N(=O)=O)[C@@]([H])(N=C(O)OC)[C@@]([H])(C)O1)C2=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=VTKZSPDLXGUJCG-COUSUYLLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"ancestors":["Acetals","Alcohols and polyols","Aldehydes","Allyl-type 1,3-dipolar organic compounds","Alpha,beta-unsaturated carboxylic esters","C-nitro compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Dihydrofurans","Enoate esters","Enols","Ethers","Furanones","Gamma butyrolactones","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monosaccharides","O-glycosyl compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organic zwitterions","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Prenol lipids","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Sesterterpenoids","Terpene glycosides","Tetrahydrofurans","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.","substituents":["Sesterterpenoid","Terpene glycoside","Macrolide","O-glycosyl compound","Glycosyl compound","Oxane","Monosaccharide","Gamma butyrolactone","3-furanone","Dicarboxylic acid or derivatives","Vinylogous acid","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tetrahydrofuran","Organic nitro compound","Secondary alcohol","C-nitro compound","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Allyl-type 1,3-dipolar organic compound","Organic oxoazanium","Ether","Enol","Dialkyl ether","Carboxylic acid derivative","Carboximidic acid derivative","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aldehyde","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002049","name":"Terpene glycosides","chemont_id":"CHEMONTID:0002049","description":"Prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. 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/C0001982","name":"Furanones","chemont_id":"CHEMONTID:0001982","description":"Compounds containing a furan ring bearing a ketone group."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004117","name":"C-nitro compounds","chemont_id":"CHEMONTID:0004117","description":"Compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon."},{"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/C0001508","name":"Organic oxoazanium compounds","chemont_id":"CHEMONTID:0001508","description":"Organic compounds comprising the oxoazanium cation, with the formula N+=O."},{"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'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0002285","name":"Carboximidic acids and derivatives","chemont_id":"CHEMONTID:0002285","description":"Compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["terpene glycoside (CHEBI:61777)","macrolide (CHEBI:25106)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","gamma-lactone (CHEBI:37581)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organonitrogen compound (CHEBI:35352)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","sesterterpenoid (CHEBI:26660)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","dihydrofuran (CHEBI:51659)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","nitro compound (CHEBI:35715)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Prenol Lipids (PR)","Macrolides and lactone polyketides (PK04)","Dicarboxylic acids (FA0117)","C25 isoprenoids (sesterterpenes) (PR0105)"]},"npclassifier":{"isglycoside":true,"class_results":["Spirotetronate macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}