{"id":26491,"npaid":"NPA026491","original_name":"132-hydroxy-(132-S)-phaeophytin A","mol_formula":"C55H74N4O6","mol_weight":"887.2190","exact_mass":"886.5608","inchikey":"ANULOQJFHWWWDL-CHTHIODSSA-N","smiles":"C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@](O)(C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(CC)=C1C","cluster_id":7516,"node_id":2154,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58,61,63H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,51-50?/t32-,33-,37+,41+,55+/m1/s1","m_plus_h":"887.5681","m_plus_na":"909.5500","origin_reference":{"doi":"10.3390/md17040229","pmid":30999602,"authors":"Freitas, Sara; Silva, Natália Gonçalves; Sousa, Maria Lígia; Ribeiro, Tiago; Rosa, Filipa; Leão, Pedro N.; Vasconcelos, Vitor; Reis, Mariana Alves; Urbatzka, Ralph","title":"Chlorophyll derivatives from marine cyanobacteria with lipid-reducing activities","journal":"Marine Drugs","year":2019,"volume":"17","issue":"4","pages":null},"origin_organism":{"id":9531,"type":"Bacterium","genus":"Nodosilinea","species":"sp. LEGE 06001","taxon":{"id":460,"name":"Nodosilinea","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1120752,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":449,"name":"Synechococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1890424},{"id":458,"name":"Leptolyngbyaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890438}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md17040229","structure_smiles":"C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@](O)(C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(CC)=C1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019587"}],"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":"CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O)[C@](O)(C(=O)OC)C(=C4NC(=CC5=NC(=C2)C(C=C)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C3=N1","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=ANULOQJFHWWWDL-CHTHIODSSA-N","subclass":null,"ancestors":["Alcohols and polyols","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Dicarboxylic acids and derivatives","Diterpenoids","Enamines","Enols","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Imines","Ketimines","Lipids and lipid-like molecules","Methyl esters","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","Prenol lipids","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary amines","Tertiary alcohols","Tetrapyrroles and derivatives"],"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. These are 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.","substituents":["Tetrapyrrole skeleton","Diterpenoid","Fatty acid ester","Fatty acyl","Dicarboxylic acid or derivatives","Methyl ester","Tertiary alcohol","Pyrrolidine","Ketimine","Carboxylic acid ester","Amino acid or derivatives","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Secondary amine","Enol","Enamine","Secondary aliphatic amine","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Imine","Carbonyl group","Amine","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. 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/C0001673","name":"Ketimines","chemont_id":"CHEMONTID:0001673","description":"Organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen )."},{"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/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/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/C0000470","name":"Enamines","chemont_id":"CHEMONTID:0000470","description":"Compounds containing the enamine functional group with the general structure R1N(R2)CR=C(R3)R4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/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":["diterpenoid (CHEBI:23849)","fatty acid ester (CHEBI:35748)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","pyrrolidines (CHEBI:38260)","carboxylic ester (CHEBI:33308)","ketimine (CHEBI:33272)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","dipolar compound (CHEBI:51151)","enol (CHEBI:33823)","enamine (CHEBI:47989)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","tetrapyrrole (CHEBI:26932)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","imine (CHEBI:24783)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"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":[],"pathway_results":["Terpenoids"],"superclass_results":[]}}