{"id":3218,"npaid":"NPA003218","original_name":"[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate","mol_formula":"C65H116O16","mol_weight":"1153.6270","exact_mass":"1152.8263","inchikey":"LUJVGUPZCJTKPB-FJYSWILXSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1O)OCC2C(C(C(C(O2)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCCCCCCCCCC)O)O)O)CO)O","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C65H116O16/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-55(67)75-49-52(78-56(68)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,52-54,58-66,70-74H,4-6,8-9,11-15,17-18,20-24,27-51H2,1-3H3/b10-7-,19-16-,26-25-","m_plus_h":"1153.8336","m_plus_na":"1175.8155","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(C1O)OCC2C(C(C(C(O2)OCC(COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)OC(=O)CCCCCCCCCCCCCCC)O)O)O)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023595"}],"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(COC2OC(CO)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C2O)C(O)C(O)C1O)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=LUJVGUPZCJTKPB-FJYSWILXSA-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","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Disaccharides","Ethers","Fatty Acyls","Fatty acid esters","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycerolipids","Glycosyl compounds","Glycosyldiacylglycerols","Glycosyldiradylglycerols","Glycosylglycerols","Hydrocarbon derivatives","Lineolic acids and derivatives","Lipids and lipid-like molecules","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Saccharolipids","Secondary alcohols","Tricarboxylic 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 glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.","substituents":["Glycosyldiacylglycerol","Saccharolipid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Octadecanoid","Disaccharide","Glycosyl compound","O-glycosyl compound","Tricarboxylic acid or derivatives","Fatty acid ester","Fatty acyl","Oxane","Secondary alcohol","Carboxylic acid ester","Polyol","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Acetal","Primary alcohol","Organic oxygen compound","Organic oxide","Alcohol","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"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."}],"alternative_parents":[{"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."},{"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/C0000504","name":"Lineolic acids and derivatives","chemont_id":"CHEMONTID:0000504","description":"Derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions."},{"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/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/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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":["lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","disaccharide (CHEBI:36233)","carbonyl compound (CHEBI:36586)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","glycosylglycerol derivative (CHEBI:63427)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","glycerolipid (CHEBI:35741)","glycosylglycerol (CHEBI:24406)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Saccharolipids (SL)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty Acyls (FA)","Fatty esters (FA07)","Glycosyldiacylglycerols (GL0501)","Fatty acyl glycosides (FA13)","Glycerolipids (GL)","Glycosyldiradylglycerols (GL05)"]},"npclassifier":{"isglycoside":true,"class_results":["Glycosyldiacylglycerols"],"pathway_results":["Fatty acids"],"superclass_results":["Glycerolipids"]}}