{"id":18626,"npaid":"NPA018626","original_name":"Sterhirsutin H","mol_formula":"C46H54O11","mol_weight":"782.9270","exact_mass":"782.3666","inchikey":"GYUZZLDDLNZFON-TYXOBLAXSA-N","smiles":"C=C1C(=O)C(OC(=O)[C@@]2(C)C[C@@H]3CC4=C(OC(=O)[C@@]5(C)C[C@@H]6C[C@H]7C(=O)C(O)=C(COC)[C@@]7(C)[C@@H]6C5)C(=O)C(=C)[C@@]4(C)[C@@H]3C2)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C","cluster_id":989,"node_id":852,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H54O11/c1-20-32(47)36(26-11-23-13-41(3,38(51)52)16-28(23)44(20,26)6)56-39(53)42(4)15-24-12-27-37(33(48)21(2)45(27,7)29(24)17-42)57-40(54)43(5)14-22-10-25-34(49)35(50)31(19-55-9)46(25,8)30(22)18-43/h22-25,28-30,50H,1-2,10-19H2,3-9H3,(H,51,52)/t22-,23-,24-,25-,28+,29+,30+,41-,42-,43-,44+,45+,46+/m0/s1","m_plus_h":"783.3739","m_plus_na":"805.3558","origin_reference":{"doi":"10.1021/acs.orglett.5b01356","pmid":26068271,"authors":"Qi, Qiu-Yue; Ren, Jin-Wei; Sun, Li-Wei; He, Lu-Wei; Bao, Li; Yue, Wei; Sun, Qin-Miao; Yao, Yi-Jian; Yin, Wen-Bing; Liu, Hong-Wei","title":"Stucturally Diverse Sesquiterpenes Produced by a Chinese Tibet Fungus Stereum hirsutum and Their Cytotoxic and Immunosuppressant Activities.","journal":"Organic Letters","year":2015,"volume":"17","issue":"12","pages":"3098-3101"},"origin_organism":{"id":138,"type":"Fungus","genus":"Stereum","species":"hirsutum","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b01356","structure_smiles":"C=C1C(=O)C(OC(=O)[C@@]2(C)C[C@@H]3CC4=C(OC(=O)[C@@]5(C)C[C@@H]6C[C@H]7C(=O)C(O)=C(COC)[C@@]7(C)[C@@H]6C5)C(=O)C(=C)[C@@]4(C)[C@@H]3C2)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014265"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"COCC1=C(O)C(=O)C2CC3CC(C)(CC3C12C)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(O)=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=GYUZZLDDLNZFON-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Enol esters","Enols","Ethers","Hydrocarbon derivatives","Ketones","Linear triquinanes","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids","Tricarboxylic acids and derivatives","Triquinane sesquiterpenoids"],"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 linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton.","substituents":["Linear triquinane sesquiterpenoid","Tricarboxylic acid or derivatives","Enol ester","Cyclic ketone","Ketone","Carboxylic acid ester","Ether","Enol","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003583","name":"Linear triquinanes","chemont_id":"CHEMONTID:0003583","description":"Triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002004","name":"Triquinane sesquiterpenoids","chemont_id":"CHEMONTID:0002004","description":"Sesquiterpenoids with a structure based on the triquinane backbone."}],"alternative_parents":[{"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/C0002354","name":"Enol esters","chemont_id":"CHEMONTID:0002354","description":"Ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","ester (CHEBI:35701)","cyclic ketone (CHEBI:3992)","enol (CHEBI:33823)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Hirsutane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}