{"id":3976,"npaid":"NPA003976","original_name":"Cryptoporic acid E","mol_formula":"C45H68O15","mol_weight":"849.0240","exact_mass":"848.4558","inchikey":"PCFMECNNYYMDRS-CDRSNJODSA-N","smiles":"C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2COC(C(CC(=O)O)C(=O)OC[C@@]3(CCC[C@]4([C@H]3CCC(=C)[C@@H]4COC([C@H](CC(=O)O)C(=O)OC)C(=O)OC)C)C)C(=O)OC)C)CO","cluster_id":472,"node_id":423,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29?,30-,31-,32-,33-,36?,37?,42-,43-,44+,45+/m0/s1","m_plus_h":"849.4631","m_plus_na":"871.4450","origin_reference":{"doi":"10.1039/c39890000258","pmid":null,"authors":"Hashimoto, Toshihiro; Tori, Motoo; Mizuno, Yasuo; Asakawa, Yoshinori; Fukazawa, Yoshimasa","title":"The superoxide release inhibitors, cryptoporic acids C, D, and E; dimeric drimane sesquiterpenoid ethers of isocitric acid from the fungus Cryptoporus volvatus","journal":"Journal of the Chemical Society, Chemical Communications","year":1989,"volume":null,"issue":"4","pages":"258-259"},"origin_organism":{"id":898,"type":"Fungus","genus":"Cryptoporus","species":"volvatus","taxon":{"id":1551,"name":"Cryptoporus","rank":"genus","taxon_db":"mycobank","external_id":"17416","ncbi_id":40430,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c39890000258","structure_smiles":"C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2COC(C(CC(=O)O)C(=O)OC[C@@]3(CCC[C@]4([C@H]3CCC(=C)[C@@H]4COC([C@H](CC(=O)O)C(=O)OC)C(=O)OC)C)C)C(=O)OC)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005724265%Cryptoporic acid E%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945137%Suspect related to Cryptoporic acid E (predicted molecular formula: C27H60N14O15) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945138%Suspect related to Cryptoporic acid E (predicted molecular formula: C44H64O15) with delta m/z -16.031 (putative explanation: Leu/Ile->Pro substitution; atomic difference: -1C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945139%Suspect related to Cryptoporic acid E (predicted molecular formula: C36H68N10O8S2) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945140%Suspect related to Cryptoporic acid E (predicted molecular formula: C37H67N6O13P) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945141%Suspect related to Cryptoporic acid E (predicted molecular formula: C38H66N4O17) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945142%Suspect related to Cryptoporic acid E (predicted molecular formula: C45H66O16) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945143%Suspect related to Cryptoporic acid E (predicted molecular formula: C30H71N7O19P) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945144%Suspect related to Cryptoporic acid E (predicted molecular formula: C43H62N10O10) with delta m/z 30.011 (putative explanation: Ala->Thr substitution|Gly->Ser substitution|desmethylation + reduction of sulfoxide|formaldehyde induced modifications|hydroxymethyl; atomic difference: 1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105340%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C27H60N14O15 / BUDDY: C43H64O15) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105341%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C44H64O15 / BUDDY: C44H64O15) with delta m/z -16.031 (putative explanation: Leu/Ile->Pro substitution; atomic difference: -1C,-4H) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105342%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C36H68N10O8S2 / BUDDY: C45H68O14) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105343%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C37H67N6O13P / BUDDY: C44H66O15) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105344%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C38H66N4O17 / BUDDY: C45H62N4O12) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105345%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C45H66O16 / BUDDY: C52H62O11) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105346%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C30H71N7O19P / BUDDY: C45H68O16) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012105347%Suspect related to Cryptoporic acid E (predicted molecular formula SIRIUS: C43H62N10O10 / BUDDY: C46H70O16) with delta m/z 30.011 (putative explanation: Ala->Thr substitution|Gly->Ser substitution|desmethylation + reduction of sulfoxide|formaldehyde induced modifications|hydroxymethyl; atomic difference: 1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O) [M-H]-%4"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H][C@@](CC(O)=O)(C(=O)OC)C([H])(OC[C@@]1([H])C(=C)CC[C@@]2([H])[C@](C)(COC(=O)C([H])(CC(O)=O)C([H])(OC[C@@]3([H])C(=C)CC[C@@]4([H])[C@](C)(CO)CCC[C@]34C)C(=O)OC)CCC[C@]12C)C(=O)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=PCFMECNNYYMDRS-CDRSNJODSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002967","name":"Hexacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002967","description":"Carboxylic acids containing exactly six carboxyl groups."},"ancestors":["Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Fatty Acyls","Fatty acid esters","Hexacarboxylic acids and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Methyl esters","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.","substituents":["Hexacarboxylic acid or derivatives","Fatty acid ester","Fatty acyl","Monosaccharide","Methyl ester","Carboxylic acid ester","Ether","Dialkyl ether","Carboxylic acid","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002967","name":"Hexacarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002967","description":"Carboxylic acids containing exactly six carboxyl groups."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid ester (CHEBI:35748)","monosaccharide (CHEBI:35381)","carboxylic ester (CHEBI:33308)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}