{"id":18965,"npaid":"NPA018965","original_name":"Ergosterol peroxide","mol_formula":"C28H44O3","mol_weight":"428.6570","exact_mass":"428.3290","inchikey":"VXOZCESVZIRHCJ-KGHQQZOUSA-N","smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1","m_plus_h":"429.3363","m_plus_na":"451.3182","origin_reference":{"doi":"10.1016/s0031-9422(00)00130-8","pmid":null,"authors":"Roesecke, Joachim; Koenig, Wilfried A","title":"Constituents of the fungi Daedalea quercina and Daedaleopsis confragosa var. tricolor","journal":"Phytochemistry","year":2000,"volume":"54","issue":"8","pages":"757-762"},"origin_organism":{"id":318,"type":"Fungus","genus":"Daedalea","species":"quercina","taxon":{"id":1520,"name":"Daedalea","rank":"genus","taxon_db":"mycobank","external_id":"17465","ncbi_id":40436,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(00)00130-8","structure_smiles":"C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478084%2%Ergosterol&Peroxide_120246"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713693%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713694%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713695%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713696%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713697%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713698%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713699%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713700%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713701%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713702%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713703%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713704%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713705%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713706%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004713707%3%(1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0�,?.0�,?.0�?,�?]nonadec-18-en-13-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848042%NCGC00180497-02!%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969605%Suspect related to NCGC00180497-02! (predicted molecular formula: C18H36N9O4) with delta m/z 13.964 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969604%Suspect related to NCGC00180497-02! (predicted molecular formula: C28H46O3) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969598%Suspect related to NCGC00180497-02! (predicted molecular formula: C27H42O3) 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":"CCMSLIB00009969599%Suspect related to NCGC00180497-02! (predicted molecular formula: C18H39N8O3) with delta m/z -13.014 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969600%Suspect related to NCGC00180497-02! (predicted molecular formula: C14H38N8O5) with delta m/z -12.018 (putative explanation: Asp->Cys substitution; atomic difference: -1C,-2O,1S)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969601%Suspect related to NCGC00180497-02! (predicted molecular formula: C27H44O3) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969602%Suspect related to NCGC00180497-02! (predicted molecular formula: C24H43NO5) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969603%Suspect related to NCGC00180497-02! (predicted molecular formula: C23H42N2O5) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969606%Suspect related to NCGC00180497-02! (predicted molecular formula: C29H46O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969607%Suspect related to NCGC00180497-02! (predicted molecular formula: C23H46N2O6) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129801%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C27H42O3 / BUDDY: C27H42O3) 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-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129802%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C18H39N8O3 / BUDDY: C26H41NO3) with delta m/z -13.014 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129803%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C14H38N8O5 / BUDDY: C25H40N2O3) with delta m/z -12.018 (putative explanation: Asp->Cys substitution; atomic difference: -1C,-2O,1S) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129804%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C27H44O3 / BUDDY: C27H44O3) with delta m/z -12.0 (putative explanation: formaldehyde adduct (reverse)|methylation and reduction (reverse)|nan (reverse); atomic difference: -1C|-1C|-1C) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129805%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C24H43NO5 / BUDDY: C24H43NO5) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2]) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129806%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C23H42N2O5 / BUDDY: C28H42O3) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129807%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C28H46O3 / BUDDY: C28H46O3) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129808%Suspect related to NCGC00180497-02! (predicted molecular formula SIRIUS: C18H36N9O4 / BUDDY: C24H42O7) with delta m/z 13.964 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129809%Suspect related to NCGC00180497-02! 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By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3","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=VXOZCESVZIRHCJ-KGHQQZOUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003567","name":"Ergostane steroids","chemont_id":"CHEMONTID:0003567","description":"Steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position."},"ancestors":["1,2-dioxanes","Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Dialkyl peroxides","Dioxanes","Ergostane steroids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organic peroxides","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary alcohols","Steroids and steroid 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 ergostane steroids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:65858","annotations":["3beta-sterol","organic peroxide","ergostanoid","phytosterols"]}],"predicted_chebi_terms":["dioxanes (CHEBI:46926)","secondary alcohol (CHEBI:35681)","organic peroxide (CHEBI:25702)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organic oxide (CHEBI:25701)","lipid (CHEBI:18059)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Ergosterols and C24-methyl derivatives (ST0103)","Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":["Cholestane steroids","Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}