{"id":9222,"npaid":"NPA009222","original_name":"Aculeximycin","mol_formula":"C81H144N2O33","mol_weight":"1674.0240","exact_mass":"1672.9651","inchikey":"VJKZKLDZOAFAEE-QIESNYARSA-N","smiles":"CCCC(C(C)C(C(CC)/C=C/C(C(C)C1C/C=C(/C(C(C(CC(C(C(CC2CC(C(C(O2)(CC(C(CCC(CC(C/C=C(/C(=O)O1)\\CC)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)N)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O)O)C)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)\\C)O)O)O[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)N","cluster_id":3851,"node_id":572,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20+,46-21+/t35?,37?,38?,39?,40?,41-,42-,43-,44+,45?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59-,60+,61+,62?,63?,64-,65-,66-,67-,68+,69+,70-,71+,72+,73-,74-,75?,77+,78-,79+,80+,81?/m1/s1","m_plus_h":"1673.9724","m_plus_na":"1695.9543","origin_reference":{"doi":"10.7164/antibiotics.48.838","pmid":7592030,"authors":"Murata; Suzuki; Tabayashi; Hattori; Takada; Harada; Ikemoto; Shibuya; Haneishi; Torikata; Itezono; Nakayama","title":"Structural elucidation of aculeximycin. III. Planar structure of aculeximycin, belonging to a new class of macrolide antibiotics","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"8","pages":"838-849"},"origin_organism":{"id":3815,"type":"Bacterium","genus":"Streptosporangium","species":"albidum","taxon":{"id":214,"name":"Streptosporangium","rank":"genus","taxon_db":"lpsn","external_id":"516692","ncbi_id":2000,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.48.838","structure_smiles":"CCCC(C(C)C(C(CC)/C=C/C(C(C)C1C/C=C(/C(C(C(CC(C(C(CC2CC(C(C(O2)(CC(C(CCC(CC(C/C=C(/C(=O)O1)\\CC)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)N)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O)O)C)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)\\C)O)O)O[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000002"},{"external_db_name":"npmrd","external_db_code":"NP0022271"}],"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":"CCCC(O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)C(C)C(O)C(CC)\\C=C\\C(O)C(C)C1C\\C=C(C)\\C(O)C(C)C(CC(O)C(C)C(O)CC2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C\\C=C(CC)\\C(=O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O","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=VJKZKLDZOAFAEE-QIESNYARSA-N","subclass":{"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."},"ancestors":["1,2-aminoalcohols","Acetals","Alcohols and polyols","Alkanolamines","Alkyl glycosides","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Disaccharides","Diterpene glycosides","Diterpene lactones","Diterpenoids","Enoate esters","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycosyl compounds","Hemiacetals","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monoalkylamines","Monocarboxylic acids and derivatives","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Prenol lipids","Primary alcohols","Primary amines","Secondary alcohols","Terpene glycosides","Terpene lactones"],"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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.","substituents":["Diterpene glycoside","Aminoglycoside core","Diterpene lactone","Diterpenoid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Macrolide","Alkyl glycoside","Disaccharide","Glycosyl compound","O-glycosyl compound","Amino saccharide","Fatty acyl","Oxane","Alpha,beta-unsaturated carboxylic ester","Enoate ester","1,2-aminoalcohol","Amino acid or derivatives","Carboxylic acid ester","Secondary alcohol","Hemiacetal","Lactone","Polyol","Monocarboxylic acid or derivatives","Acetal","Carboxylic acid derivative","Organoheterocyclic compound","Oxacycle","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Alcohol","Carbonyl group","Organic oxygen compound","Primary amine","Primary alcohol","Primary aliphatic amine","Organic nitrogen compound","Amine","Organonitrogen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001755","name":"Diterpene glycosides","chemont_id":"CHEMONTID:0001755","description":"Diterpenoids in which an isoprene unit is glycosylated."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001538","name":"Diterpene lactones","chemont_id":"CHEMONTID:0001538","description":"Diterpenoids containing a lactone moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000282","name":"Aminoglycosides","chemont_id":"CHEMONTID:0000282","description":"Molecules or a portion of a molecule composed of amino-modified sugars."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"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/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"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/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/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/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/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/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/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."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpene lactone (CHEBI:49193)","aminoglycoside (CHEBI:47779)","diterpenoid (CHEBI:23849)","glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","macrolide (CHEBI:25106)","disaccharide (CHEBI:36233)","oxanes (CHEBI:46942)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","hemiacetal (CHEBI:5653)","lactone (CHEBI:25000)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","monocarboxylic acid (CHEBI:25384)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","diterpene glycoside (CHEBI:71939)","chemical entity (CHEBI:24431)","ether lipid (CHEBI:64611)","terpene lactone (CHEBI:37668)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amino sugar (CHEBI:28963)","fatty acid derivative (CHEBI:61697)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","ether (CHEBI:25698)","primary amine (CHEBI:32877)","terpene glycoside (CHEBI:61777)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Macrolides and lactone polyketides (PK04)","Fatty acyl glycosides (FA13)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}