{"id":12960,"npaid":"NPA012960","original_name":"2R-γ-tocotrienol","mol_formula":"C28H42O2","mol_weight":"410.6420","exact_mass":"410.3185","inchikey":"OTXNTMVVOOBZCV-WAZJVIJMSA-N","smiles":"CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O","cluster_id":4803,"node_id":3474,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1","m_plus_h":"411.3258","m_plus_na":"433.3077","origin_reference":{"doi":"10.1016/j.phytochem.2015.06.014","pmid":26093325,"authors":"Brkljača, Robert; Urban, Sylvia","title":"HPLC-NMR and HPLC-MS investigation of antimicrobial constituents in Cystophora monilifera and Cystophora subfarcinata","journal":"Phytochemistry","year":2015,"volume":"117","issue":null,"pages":"200-208"},"origin_organism":{"id":1815,"type":"Fungus","genus":"Cystophora","species":"monilifera","taxon":{"id":1337,"name":"Cystophora","rank":"genus","taxon_db":"mycobank","external_id":"7894","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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.06.014","structure_smiles":"CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000205609%3%Massbank:CA000181&gamma-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000205610%3%Massbank:CA000182&gamma-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000223298%3%Massbank:PR100478&gamma-Tocotrienol|7,8-Dimethyltocotrienol|(R)-gamma-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000220641%3%ReSpect:PS125701&gamma-Tocotrienol|7,8-Dimethyltocotrienol|(R)-gamma-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000221728%3%ReSpect:PT112570&gamma-Tocotrienol|7,8-Dimethyltocotrienol|(R)-gamma-Tocotrienol|(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012087087%Suspect related to .gamma.-Tocotrienol (predicted molecular formula SIRIUS: C27H40O4 / BUDDY: C27H40O4) with delta m/z 17.973 (putative explanation: Pro->Asp substitution; atomic difference: -1C,-2H,2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012087088%Suspect related to .gamma.-Tocotrienol (predicted molecular formula SIRIUS: C28H46O3 / BUDDY: C28H46O3) with delta m/z 20.026 (putative explanation: Formation of five membered aromatic heterocycle (reverse); atomic difference: 4H,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137051%Spectral Match to .gamma.-Tocotrienol from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137508%Spectral Match to .gamma.-Tocotrienol from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138805%Spectral Match to .gamma.-Tocotrienol from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138944%Spectral Match to .gamma.-Tocotrienol from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926882%Suspect related to .gamma.-Tocotrienol (predicted molecular formula: C28H44O2) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926883%Suspect related to .gamma.-Tocotrienol (predicted molecular formula: C23H45N3O4) with delta m/z 17.017 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926884%Suspect related to .gamma.-Tocotrienol (predicted molecular formula: C27H40O4) with delta m/z 17.973 (putative explanation: Pro->Asp substitution; atomic difference: -1C,-2H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926885%Suspect related to .gamma.-Tocotrienol (predicted molecular formula: C28H46O3) with delta m/z 20.026 (putative explanation: Formation of five membered aromatic heterocycle (reverse); atomic difference: 4H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005756619%Massbank:PT112570 (R)-gamma-Tocotrienol|(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol|7,8-Dimethyltocotrienol|gamma-Tocotrienol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005759427%Massbank:PS125701 (R)-gamma-Tocotrienol|7,8-Dimethyltocotrienol|gamma-Tocotrienol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012087085%Suspect related to .gamma.-Tocotrienol (predicted molecular formula SIRIUS: C28H44O2 / BUDDY: C28H44O2) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012087086%Suspect related to .gamma.-Tocotrienol (predicted molecular formula SIRIUS: C23H45N3O4 / BUDDY: C23H45N3O4) with delta m/z 17.017 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0014303"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=OTXNTMVVOOBZCV-WAZJVIJMSA-N"}],"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":"CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1","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=OTXNTMVVOOBZCV-WAZJVIJMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001534","name":"Quinone and hydroquinone lipids","chemont_id":"CHEMONTID:0001534","description":"Lipids structurally characterized by the presence of a quinone or hydroquinone moiety."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Benzenoids","Benzopyrans","Chemical entities","Diterpenoids","Ethers","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Prenol lipids","Quinone and hydroquinone lipids","Tocotrienols","Vitamin E compounds"],"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 tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.","substituents":["Tocotrienol","Diterpenoid","1-benzopyran","Benzopyran","Chromane","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Benzenoid","Oxacycle","Organoheterocyclic compound","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002092","name":"Tocotrienols","chemont_id":"CHEMONTID:0002092","description":"Vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001546","name":"Vitamin E compounds","chemont_id":"CHEMONTID:0001546","description":"A group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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":[{"source":"CHEBI","source_id":"CHEBI:33277","annotations":["tocotrienol","vitamin E"]},{"source":"KEGG","source_id":"C14155","annotations":["vitamin E"]},{"source":"LIPID MAPS","source_id":"LMPR02020057","annotations":["Vitamin E"]}],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","1-benzopyran (CHEBI:38443)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","tocotrienol (CHEBI:33235)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","tocol (CHEBI:39437)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Vitamin E (PR0202)","Prenol Lipids (PR)","Benzopyranoids (PK1311)","Quinones and hydroquinones (PR02)"]},"npclassifier":{"isglycoside":false,"class_results":["Prenyl quinone meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}