{"id":1113,"npaid":"NPA001113","original_name":"Scytonine","mol_formula":"C31H22N2O6","mol_weight":"518.5250","exact_mass":"518.1478","inchikey":"RBULROHCVWCNGA-HMMYKYKNSA-N","smiles":"COC(=O)C1=C(C(=O)C2=C1C3=CC=CC=C3N2)C4=C(NC5=CC=CC=C54)/C(=C\\C6=CC=C(C=C6)O)/C(=O)OC","cluster_id":763,"node_id":452,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H22N2O6/c1-38-30(36)20(15-16-11-13-17(34)14-12-16)27-23(18-7-3-5-9-21(18)32-27)25-26(31(37)39-2)24-19-8-4-6-10-22(19)33-28(24)29(25)35/h3-15,32-34H,1-2H3/b20-15+","m_plus_h":"519.1551","m_plus_na":"541.1370","origin_reference":{"doi":"10.1021/np034031u","pmid":15104503,"authors":"Bultel-Ponce; Felix-Theodose; Sarthou; Ponge; Bodo","title":"New Pigments from the Terrestrial Cyanobacterium Scytonema sp. Collected on the Mitaraka Inselberg, French Guyana","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"4","pages":"678-681"},"origin_organism":{"id":866,"type":"Bacterium","genus":"Cyanobacterium","species":"scytonema sp","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"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":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np034031u","structure_smiles":"COC(=O)C1=C(C(=O)C2=C1C3=CC=CC=C3N2)C4=C(NC5=CC=CC=C54)/C(=C\\C6=CC=C(C=C6)O)/C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005249"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"COC(=O)C(=C\\C1=CC=C(O)C=C1)\\C1=C(C2=CC=CC=C2N1)C1=C(C(=O)OC)C2=C(NC3=CC=CC=C23)C1=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=RBULROHCVWCNGA-HMMYKYKNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001391","name":"Hydroxycinnamic acids and derivatives","chemont_id":"CHEMONTID:0001391","description":"Compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Aryl ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cinnamic acid esters","Cinnamic acids and derivatives","Coumaric acid esters","Coumaric acids and derivatives","Dicarboxylic acids and derivatives","Enoate esters","Fatty Acyls","Fatty acid esters","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxycinnamic acid esters","Hydroxycinnamic acids and derivatives","Indoles","Indoles and 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","Organopnictogen compounds","Phenols","Phenylpropanoids and polyketides","Pyrroles","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.","substituents":["Coumaric acid ester","Coumaric acid or derivatives","Cinnamic acid ester","Indole","Indole or derivatives","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Fatty acid ester","Phenol","Monocyclic benzene moiety","Dicarboxylic acid or derivatives","Substituted pyrrole","Benzenoid","Fatty acyl","Methyl ester","Pyrrole","Heteroaromatic compound","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Ketone","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Carbonyl group","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Organic oxide","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000465","name":"Coumaric acid esters","chemont_id":"CHEMONTID:0000465","description":"Aromatic compounds containing an ester derivative of coumaric acid."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003002","name":"Hydroxycinnamic acid esters","chemont_id":"CHEMONTID:0003002","description":"Ester derivatives of hydroxycinnamic acids."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003480","name":"Cinnamic acid esters","chemont_id":"CHEMONTID:0003480","description":"Compound containing an ester derivative of cinnamic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000059","name":"Coumaric acids and derivatives","chemont_id":"CHEMONTID:0000059","description":"Aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cinnamate ester (CHEBI:36087)","hydroxycinnamic acid (CHEBI:24689)","indoles (CHEBI:24828)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","fatty acid ester (CHEBI:35748)","pyrroles (CHEBI:26455)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","enoate ester (CHEBI:51702)","carboxylic ester (CHEBI:33308)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","olefinic compound (CHEBI:78840)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Carbazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}