{"id":27629,"npaid":"NPA027629","original_name":"1050-Da MAA","mol_formula":"C45H70N4O24","mol_weight":"1051.0590","exact_mass":"1050.4380","inchikey":"LXAQAGJUMPYUSR-UHFFFAOYSA-N","smiles":"COC1=C(NC(CCCN=C2CC(O)(COC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C(NCCCC(NC3=C(OC)C(=O)CC(O)(CO)C3)C(=O)O)C2OC)C(=O)O)CC(O)(CO)CC1=O","cluster_id":8265,"node_id":5615,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H70N4O24/c1-67-35-23(46-8-4-6-21(39(60)61)48-25-12-43(64,18-51)14-27(53)36(25)68-2)10-45(66,20-71-42-38(33(58)32(57)30(16-50)72-42)73-41-34(59)31(56)29(55)17-70-41)11-24(35)47-9-5-7-22(40(62)63)49-26-13-44(65,19-52)15-28(54)37(26)69-3/h10,21-22,29-35,38,41-42,46,48-52,55-59,64-66H,4-9,11-20H2,1-3H3,(H,60,61)(H,62,63)","m_plus_h":"1051.4453","m_plus_na":"1073.4272","origin_reference":{"doi":"10.1016/j.jphotobiol.2011.07.003","pmid":21813286,"authors":"Matsui K; Nazifi E; Kunita S; Wada N; Matsugo S; Sakamoto T","title":"Novel glycosylated mycosporine-like amino acids with radical scavenging activity from the cyanobacterium Nostoc commune.","journal":"Journal of Photochemistry and Photobiology B: Biology","year":2011,"volume":"105","issue":"1","pages":"81-89"},"origin_organism":{"id":1675,"type":"Bacterium","genus":"Nostoc","species":"commune","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.jphotobiol.2011.07.003","structure_smiles":"COC1=C(NC(CCCN=C2CC(O)(COC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C(NCCCC(NC3=C(OC)C(=O)CC(O)(CO)C3)C(=O)O)C2OC)C(=O)O)CC(O)(CO)CC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010235"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},"smiles":"COC1C(NCCCC(NC2=C(OC)C(=O)CC(O)(CO)C2)C(O)=O)=CC(O)(COC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)CC1=NCCCC(NC1=C(OC)C(=O)CC(O)(CO)C1)C(O)=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=LXAQAGJUMPYUSR-UHFFFAOYSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azomethines","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Dialkylamines","Dicarboxylic acids and derivatives","Disaccharides","Enamines","Ethers","Fatty Acyls","Fatty acids and conjugates","Glycosyl compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Imines","Ketimines","Ketones","Lipids and lipid-like molecules","O-glycosyl compounds","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","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Saccharolipids","Secondary alcohols","Secondary amines","Secondary ketimines","Tertiary alcohols","Vinylogous amides"],"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 saccharolipids. These are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.","substituents":["Saccharolipid","O-glycosyl compound","Glycosyl compound","Disaccharide","Alpha-amino acid or derivatives","Alpha-amino acid","Cyclohexenone","Hydroxy fatty acid","Heterocyclic fatty acid","Fatty acyl","Oxane","Dicarboxylic acid or derivatives","Vinylogous amide","Tertiary alcohol","Secondary ketimine","Azomethine","Amino acid","Cyclic ketone","Secondary alcohol","Ketone","Ketimine","Amino acid or derivatives","Oxacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Secondary amine","Polyol","Ether","Enamine","Secondary aliphatic amine","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Imine","Carbonyl group","Amine","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0002404","name":"Alpha amino acids","chemont_id":"CHEMONTID:0002404","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)."},{"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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic 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/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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002375","name":"Secondary ketimines","chemont_id":"CHEMONTID:0002375","description":"Ketimines where the nitrogen of the ketimine group is linked to an alkyl or aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002393","name":"Azomethines","chemont_id":"CHEMONTID:0002393","description":"Compounds having the general structure RN=CR2 (where R is not a hydrogen atom)."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/C0001167","name":"Dialkyl 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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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","disaccharide (CHEBI:36233)","alpha-amino acid (CHEBI:33704)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","cyclohexenones (CHEBI:48953)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enamine (CHEBI:47989)","tertiary alcohol (CHEBI:26878)","ketimine (CHEBI:33272)","azomethine (CHEBI:50228)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","monocarboxylic acid (CHEBI:25384)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","imine (CHEBI:24783)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Dicarboxylic acids (FA0117)","Saccharolipids (SL)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":[],"superclass_results":[]}}