{"id":5771,"npaid":"NPA005771","original_name":"Bacteriochlorophyll b","mol_formula":"C55H74N4O6","mol_weight":"887.2190","exact_mass":"886.5608","inchikey":"SFKCKJXMIAKQMY-QJERPKBESA-N","smiles":"C/C=C\\1/[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C","cluster_id":2790,"node_id":2154,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C55H74N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13-,41-29?,42-27?,43-27?,44-28?,45-28?,46-29?,52-50?/t31-,32-,34-,35+,40+,51-/m1/s1","m_plus_h":"887.5681","m_plus_na":"909.5500","origin_reference":{"doi":"10.1021/ja00818a092","pmid":null,"authors":"Scheer, Hugo; Svec, Walter A; Cope, Ben T; Studier, Martin H; Scott, Robert G; Katz, Joseph J","title":"Structure of bacteriochlorophyll b","journal":"Journal of the American Chemical Society","year":1974,"volume":"96","issue":"11","pages":"3714-3716"},"origin_organism":{"id":2957,"type":"Bacterium","genus":"Rhodopseudomonas","species":"viridis","taxon":{"id":19,"name":"Rhodopseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517111","ncbi_id":1073,"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":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":12,"name":"Rhizobiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":16,"name":"Bradyrhizobiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":41294}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00818a092","structure_smiles":"C/C=C\\1/[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001455","name":"Tetrapyrroles and derivatives","chemont_id":"CHEMONTID:0001455","description":"Polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next."},"smiles":"COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=C(C(C)=O)C(C)=C(N5)C=C5N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C1=C2N3)[C@H](C)\\C4=C\\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=SFKCKJXMIAKQMY-QJERPKBESA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Diterpenoids","Fatty Acyls","Fatty acid esters","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Prenol lipids","Pyrroles","Substituted pyrroles","Tetrapyrroles and derivatives","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. 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They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","aromatic ketone (CHEBI:76224)","fatty acid ester (CHEBI:35748)","pyrroles (CHEBI:26455)","dicarboxylic acid (CHEBI:35692)","carbonyl compound (CHEBI:36586)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tetrapyrrole (CHEBI:26932)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Prenyl quinone meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}