{"id":13223,"npaid":"NPA013223","original_name":"Asperversin A","mol_formula":"C47H58O10","mol_weight":"782.9710","exact_mass":"782.4030","inchikey":"HCBLZWNIJGQSSM-KVDJOSOOSA-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@H]6C[C@@H]7[C@H](O6)OC8=CC(=C9C(=C78)OC1=C(C=CC(=C1C9=O)O)OC)OC)C)OO4)C","cluster_id":4869,"node_id":3507,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H58O10/c1-24(2)25(3)9-10-26(4)29-11-14-34-44(29,5)17-16-35-45(6)18-15-27(23-46(45)19-20-47(34,35)57-56-46)52-36-21-28-37-33(53-43(28)54-36)22-32(51-8)39-40(49)38-30(48)12-13-31(50-7)41(38)55-42(37)39/h9-10,12-13,19-20,22,24-29,34-36,43,48H,11,14-18,21,23H2,1-8H3/t25-,26+,27-,28-,29+,34+,35+,36+,43-,44+,45+,46+,47-/m0/s1","m_plus_h":"783.4103","m_plus_na":"805.3922","origin_reference":{"doi":"10.3390/md10010131","pmid":22363226,"authors":"Miao, Feng-Ping; Li, Xiao-Dong; Liu, Xiang-Hong; Cichewicz, Robert H.; Ji, Nai-Yun","title":"Secondary Metabolites from an Algicolous Aspergillus versicolor Strain","journal":"Marine Drugs","year":2012,"volume":"10","issue":"12","pages":"131-139"},"origin_organism":{"id":64,"type":"Fungus","genus":"Aspergillus","species":"versicolor","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md10010131","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@H]6C[C@@H]7[C@H](O6)OC8=CC(=C9C(=C78)OC1=C(C=CC(=C1C9=O)O)OC)OC)C)OO4)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010661"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"[H][C@](C)(C=C[C@@]([H])(C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@]([H])(C[C@@]33OO[C@@]21C=C3)O[C@@]1([H])C[C@@]2([H])C3=C(O[C@@]2([H])O1)C=C(OC)C1=C3OC2=C(OC)C=CC(O)=C2C1=O)C(C)C","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=HCBLZWNIJGQSSM-KVDJOSOOSA-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","1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Acetals","Alkyl aryl ethers","Anisoles","Benzenoids","Benzopyrans","Chemical entities","Chromones","Coumarans","Dialkyl peroxides","Dibenzopyrans","Dioxanes","Ergostane steroids","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic peroxides","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Sterigmatocystins","Steroids and steroid derivatives","Tetrahydrofurans","Vinylogous acids","Vinylogous esters","Xanthenes","Xanthones"],"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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The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. and Bipolaris spp."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. 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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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sterigmatocystins (CHEBI:26759)","xanthones (CHEBI:51149)","chromones (CHEBI:23238)","1-benzofurans (CHEBI:38830)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","dioxanes (CHEBI:46926)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","organic peroxide (CHEBI:25702)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic molecule (CHEBI:72695)","ergostanoid (CHEBI:50403)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","lipid (CHEBI:18059)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Ergosterols and C24-methyl derivatives (ST0103)","Benzopyranoids (PK1311)","Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":true,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}