{"id":12764,"npaid":"NPA012764","original_name":"(2S)-3-[(9E,12E,15E)-9,12,15-Octadecatrienoyloxy]-2-(palmitoyloxy)propyl 6-deoxy-2,3-di-O-palmitoyl-6-sulfo-α-D-glucopyranoside","mol_formula":"C75H136O14S","mol_weight":"1293.9660","exact_mass":"1292.9651","inchikey":"IGIPAMVOOWTWBP-DYVXTHGOSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)O","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C75H136O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h9,13,21,25,33-34,66-67,72-75,80H,5-8,10-12,14-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b13-9-,25-21-,34-33-","m_plus_h":"1293.9724","m_plus_na":"1315.9543","origin_reference":{"doi":"10.1021/np970327m","pmid":9428159,"authors":"Reshef, V; Mizrachi, E; Maretzki, T; Silberstein, C; Loya, S; Hizi, A; Carmeli, S","title":"New acylated sulfoglycolipids and digalactolipids and related known glycolipids from cyanobacteria with a potential to inhibit the reverse transcriptase of HIV-1","journal":"Journal of Natural Products","year":1997,"volume":"60","issue":"12","pages":"1251-1260"},"origin_organism":{"id":439,"type":"Bacterium","genus":"Cyanobacterium","species":"scytonema sp. (TAU strain SL-30-1-4)","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/np970327m","structure_smiles":"CCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023590"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000175","name":"Glycerolipids","chemont_id":"CHEMONTID:0000175","description":"Lipids formed by joining fatty acids to glycerol by ester bonds."},"smiles":"CCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC","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=IGIPAMVOOWTWBP-DYVXTHGOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000637","name":"Glycosylglycerols","chemont_id":"CHEMONTID:0000637","description":"Glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage."},"ancestors":["Acetals","Alcohols and polyols","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty acid esters","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycerolipids","Glycosyl compounds","Glycosyldiacylglycerols","Glycosyldiradylglycerols","Glycosylglycerols","Hexoses","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Oxacyclic compounds","Oxanes","Secondary alcohols","Sulfonyls","Sulfoquinovosyldiacylglycerols","Tetracarboxylic acids and derivatives"],"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 sulfoquinovosyldiacylglycerols. These are glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety.","substituents":["Sulfoquinovosyldiacylglycerol","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Tetracarboxylic acid or derivatives","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Fatty acid ester","Fatty acyl","Monosaccharide","Oxane","Alkanesulfonic acid","Sulfonyl","Organosulfonic acid","Organic sulfonic acid or derivatives","Organosulfonic acid or derivatives","Carboxylic acid ester","Secondary alcohol","Acetal","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organooxygen compound","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organosulfur compound","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002264","name":"Sulfoquinovosyldiacylglycerols","chemont_id":"CHEMONTID:0002264","description":"Glycerolipids made up of a sulfonic acid linked to the C6 atom of glucose, which in turn is bound to the O3 atom of the a 1,2-diacylglycerol moiety."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003822","name":"Glycosyldiradylglycerols","chemont_id":"CHEMONTID:0003822","description":"Glycosylglycerols that carry exactly two acyl chains attached to the glycerol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003067","name":"Glycosyldiacylglycerols","chemont_id":"CHEMONTID:0003067","description":"Diacylglycerols that carry a saccharide moiety linked to the glycerol."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003311","name":"Alkanesulfonic acids","chemont_id":"CHEMONTID:0003311","description":"Organic acids containing an alkane chain linked to a sulfonic acid group. They have the general structure RS(=O)2-OH (R = alkyl)."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. 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/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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","hexose (CHEBI:18133)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","organosulfonic acid (CHEBI:33551)","sulfone (CHEBI:35850)","alkanesulfonic acid (CHEBI:47901)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","glycosylglycerol derivative (CHEBI:63427)","chemical entity (CHEBI:24431)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","sulfonic acid derivative (CHEBI:33552)","organosulfur compound (CHEBI:33261)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","glycerolipid (CHEBI:35741)","glycosylglycerol (CHEBI:24406)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty esters (FA07)","Glycosyldiacylglycerols (GL0501)","Fatty Acyls (FA)","Fatty acyl glycosides (FA13)","Glycerolipids (GL)","Glycosyldiradylglycerols (GL05)"]},"npclassifier":{"isglycoside":true,"class_results":["Glycosyldiacylglycerols","Triacylglycerols"],"pathway_results":["Fatty acids"],"superclass_results":["Glycerolipids"]}}