{"id":24287,"npaid":"NPA024287","original_name":"Samholide F","mol_formula":"C93H156O31","mol_weight":"1770.2400","exact_mass":"1769.0631","inchikey":"PJILNYZHCHGJIN-KGZGFBQDSA-N","smiles":"C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2C[C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C/C=C(/C=C\\C(=O)O[C@@H](C[C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C[C@H](O4)C[C@H](C/C=C(/C=C/C(=O)O2)\\C)O[C@@H]5[C@H]([C@@H]([C@H](CO5)OC)OC)O)OC)C)O)O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]6C[C@@H](C[C@@H](O6)C)OC)O)\\C)O[C@@H]7[C@H]([C@@H]([C@H](CO7)OC)OC)OC(=O)[C@@H](CO)O)OC)C)O)O)O)OC","cluster_id":7432,"node_id":5083,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C93H156O31/c1-52-25-31-70(120-92-87(104)88(112-17)81(110-15)50-114-92)43-64-21-19-23-66(118-64)47-77(108-13)58(7)74(97)39-62(95)42-80(61(10)86(103)55(4)30-34-69-46-73(107-12)38-57(6)117-69)123-84(101)36-28-53(2)26-32-71(121-93-90(124-91(105)76(99)49-94)89(113-18)82(111-16)51-115-93)44-65-22-20-24-67(119-65)48-78(109-14)59(8)75(98)40-63(96)41-79(122-83(100)35-27-52)60(9)85(102)54(3)29-33-68-45-72(106-11)37-56(5)116-68/h19-22,25-28,35-36,54-82,85-90,92-99,102-104H,23-24,29-34,37-51H2,1-18H3/b35-27+,36-28-,52-25+,53-26+/t54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-,86-,87-,88+,89+,90-,92+,93+/m0/s1","m_plus_h":"1770.0704","m_plus_na":"1792.0523","origin_reference":{"doi":"10.1021/acs.joc.8b00028","pmid":29457979,"authors":"Tao, Yiwen; Li, Pinglin; Zhang, Daojing; Glukhov, Evgenia; Gerwick, Lena; Zhang, Chen; Murray, Thomas F.; Gerwick, William H.","title":"Samholides, Swinholide-Related Metabolites from a Marine Cyanobacterium cf. Phormidium sp.","journal":"Journal of Organic Chemistry","year":2018,"volume":"83","issue":"6","pages":"3034-3046"},"origin_organism":{"id":2399,"type":"Bacterium","genus":"Phormidium","species":"sp.","taxon":{"id":492,"name":"Phormidium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1198,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":491,"name":"Phormidiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.joc.8b00028","structure_smiles":"C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2C[C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C/C=C(/C=C\\C(=O)O[C@@H](C[C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]4CC=C[C@H](O4)C[C@H](C/C=C(/C=C/C(=O)O2)\\C)O[C@@H]5[C@H]([C@@H]([C@H](CO5)OC)OC)O)OC)C)O)O)[C@@H](C)[C@H]([C@@H](C)CC[C@H]6C[C@@H](C[C@@H](O6)C)OC)O)\\C)O[C@@H]7[C@H]([C@@H]([C@H](CO7)OC)OC)OC(=O)[C@@H](CO)O)OC)C)O)O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005436033%Samholide E/F/G%3!CCMSLIB00005463858%Samholide E/F/G%3!CCMSLIB00005467787%Samholide E%3!CCMSLIB00005467788%Samholide E%3!CCMSLIB00005467789%Samholide F%3!CCMSLIB00005467790%Samholide F%3!CCMSLIB00005467791%Samholide G%3!CCMSLIB00005467792%Samholide G%3"},{"external_db_name":"npmrd","external_db_code":"NP0017661"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"[H]\\C1=C(\\C)/C(/[H])=C([H])/C(=O)O[C@@]([H])(C[C@]([H])(O)C[C@]([H])(O)[C@]([H])(C)[C@]([H])(C[C@]2([H])CC=C[C@@]([H])(C[C@]([H])(C\\C([H])=C(/C)\\C(\\[H])=C([H])/C(=O)O[C@@]([H])(C[C@]([H])(O)C[C@]([H])(O)[C@]([H])(C)[C@]([H])(C[C@]3([H])CC=C[C@@]([H])(C[C@]([H])(C1)O[C@@]1([H])OC[C@]([H])(OC)[C@@]([H])(OC)[C@]1([H])O)O3)OC)[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)CC[C@@]1([H])C[C@@]([H])(C[C@]([H])(C)O1)OC)O[C@@]1([H])OC[C@]([H])(OC)[C@@]([H])(OC)[C@]1([H])OC(=O)[C@]([H])(O)CO)O2)OC)[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)CC[C@@]1([H])C[C@@]([H])(C[C@]([H])(C)O1)OC","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=PJILNYZHCHGJIN-KGZGFBQDSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate esters","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lactones","Macrolides and analogues","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Pyrans","Secondary alcohols","Sugar acids and derivatives","Tricarboxylic acids and derivatives"],"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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","O-glycosyl compound","Glycosyl compound","Tricarboxylic acid or derivatives","Sugar acid","Glyceric_acid","Beta-hydroxy acid","Pyran","Oxane","Monosaccharide","Hydroxy acid","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Ether","Dialkyl ether","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"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/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/C0000215","name":"Sugar acids and derivatives","chemont_id":"CHEMONTID:0000215","description":"Compounds containing a saccharide unit which bears a carboxylic acid group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/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/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":["glycoside (CHEBI:24400)","carbonyl compound (CHEBI:36586)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","3-hydroxy carboxylic acid (CHEBI:61355)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","hydroxy carboxylic acid (CHEBI:24669)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}