{"id":21976,"npaid":"NPA021976","original_name":"Hypocriol E","mol_formula":"C32H48O6","mol_weight":"528.7300","exact_mass":"528.3451","inchikey":"UAIOHYWBMRTGKB-SXLCYRRSSA-N","smiles":"C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](OC[C@]3(CC2(C)C)C)OC[C@]4(CC(C5=C4C(=C(C=C5)C)CO)(C)C)C)O)OC(=O)C","cluster_id":6797,"node_id":4702,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H48O6/c1-18-10-11-22-25(21(18)13-33)30(8,14-28(22,4)5)16-36-27-24-19(2)12-23(38-20(3)34)26-29(6,7)15-31(9,17-37-27)32(24,26)35/h10-11,19,23-24,26-27,33,35H,12-17H2,1-9H3/t19-,23+,24-,26+,27+,30-,31-,32-/m1/s1","m_plus_h":"529.3524","m_plus_na":"551.3343","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00394","pmid":27328173,"authors":"Ren, Fengxia; Zhu, Shuaiming; Wang, Bo; Li, Li; Liu, Xingzhong; Su, Ruibin; Che, Yongsheng","title":"Hypocriols A-F, Heterodimeric Botryane Ethers from Hypocrea sp., an Insect-Associated Fungus","journal":"Journal of Natural Products","year":2016,"volume":"79","issue":"7","pages":"1848-1856"},"origin_organism":{"id":5426,"type":"Fungus","genus":"Hypocrea","species":"sp.","taxon":{"id":906,"name":"Hypocrea","rank":"genus","taxon_db":"mycobank","external_id":"2432","ncbi_id":null,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00394","structure_smiles":"C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](OC[C@]3(CC2(C)C)C)OC[C@]4(CC(C5=C4C(=C(C=C5)C)CO)(C)C)C)O)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015481"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"smiles":"[H][C@]12[C@]([H])(C[C@@]([H])(C)[C@]3([H])[C@@]([H])(OC[C@@]4(C)CC(C)(C)C5=C4C(CO)=C(C)C=C5)OC[C@@](C)(CC1(C)C)[C@]23O)OC(C)=O","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=UAIOHYWBMRTGKB-SXLCYRRSSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Aromatic alcohols","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Ethers","Hydrocarbon derivatives","Indanes","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Primary alcohols","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.","substituents":["Indane","Oxane","Tertiary alcohol","Cyclic alcohol","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","indanes (CHEBI:46940)","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)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Botryane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}