{"id":18316,"npaid":"NPA018316","original_name":"Spirangien O","mol_formula":"C41H66O9","mol_weight":"702.9700","exact_mass":"702.4707","inchikey":"AFMLAWKHRYYCHM-WFLPEEADSA-N","smiles":"C/C=C(\\C)/C[C@H](C)[C@@H]([C@@H](C)[C@@H]1[C@@H]([C@@H](C[C@@]2(O1)[C@@H](C[C@@H]([C@H](O2)[C@@H](C)[C@H]([C@@H](C)/C=C\\C=C\\C=C/C=C/C=C\\[C@H](CC(=O)O)OC)O)C)O)OC)C)O","cluster_id":187,"node_id":175,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H66O9/c1-11-26(2)22-28(4)38(46)32(8)40-30(6)34(48-10)25-41(50-40)35(42)23-29(5)39(49-41)31(7)37(45)27(3)20-18-16-14-12-13-15-17-19-21-33(47-9)24-36(43)44/h11-21,27-35,37-40,42,45-46H,22-25H2,1-10H3,(H,43,44)/b13-12-,16-14+,17-15+,20-18-,21-19-,26-11+/t27-,28-,29-,30+,31-,32+,33+,34+,35+,37-,38-,39-,40-,41+/m0/s1","m_plus_h":"703.4780","m_plus_na":"725.4599","origin_reference":{"doi":"10.1002/ejoc.201403353","pmid":null,"authors":"Bruns, Nicole; Collisi, Wera; Bernecker, Steffen; Stadler, Marc; Richter, Christian; Schwalbe, Harald; Kalesse, Markus","title":"Spirangien derivatives from the myxobacterium Sorangium cellulosum: Isolation, structure elucidation, and biological activity","journal":"Journal of Organic Chemistry","year":2015,"volume":"2015","issue":"4","pages":"847-857"},"origin_organism":{"id":198,"type":"Bacterium","genus":"Sorangium","species":"cellulosum (strain So ce90)","taxon":{"id":182,"name":"Sorangium","rank":"genus","taxon_db":"lpsn","external_id":"516617","ncbi_id":39643,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":177,"name":"Polyangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201403353","structure_smiles":"C/C=C(\\C)/C[C@H](C)[C@@H]([C@@H](C)[C@@H]1[C@@H]([C@@H](C[C@@]2(O1)[C@@H](C[C@@H]([C@H](O2)[C@@H](C)[C@H]([C@@H](C)/C=C\\C=C\\C=C/C=C/C=C\\[C@H](CC(=O)O)OC)O)C)O)OC)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000149"},{"external_db_name":"npmrd","external_db_code":"NP0311063"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CO[C@@H](CC(O)=O)\\C=C/C=C/C=C\\C=C\\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@@H](C)[C@H](O2)[C@H](C)[C@@H](O)[C@@H](C)C\\C(C)=C\\C)[C@H](O)C[C@@H]1C","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=AFMLAWKHRYYCHM-WFLPEEADSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Acetals","Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Ketals","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Secondary alcohols","Unsaturated fatty 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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.","substituents":["Long-chain fatty acid","Branched fatty acid","Ketal","Heterocyclic fatty acid","Hydroxy fatty acid","Methyl-branched fatty acid","Oxane","Unsaturated fatty acid","Secondary alcohol","Acetal","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Ether","Oxacycle","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Carbonyl group","Organic oxide","Hydrocarbon derivative","Alcohol","Organooxygen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double 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/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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":["methyl-branched fatty acid (CHEBI:62499)","ketal (CHEBI:59777)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","unsaturated fatty acid (CHEBI:27208)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}