{"id":19103,"npaid":"NPA019103","original_name":"R-δ-tocotrienol","mol_formula":"C27H40O2","mol_weight":"396.6150","exact_mass":"396.3028","inchikey":"ODADKLYLWWCHNB-LDYBVBFYSA-N","smiles":"CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C","cluster_id":4803,"node_id":3474,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1","m_plus_h":"397.3101","m_plus_na":"419.2920","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=C2C(=CC(=C1)O)CC[C@@](O2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000223299%3%Massbank:PR100479&delta-Tocotrienol|8-Methyltocotrienol|(R)-delta-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000220643%3%ReSpect:PS125801&delta-Tocotrienol|8-Methyltocotrienol|(R)-delta-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000220645%3%ReSpect:PS125802&delta-Tocotrienol|8-Methyltocotrienol|(R)-delta-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000220647%3%ReSpect:PS125803&delta-Tocotrienol|8-Methyltocotrienol|(R)-delta-Tocotrienol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000221729%3%ReSpect:PT112580&delta-Tocotrienol|8-Methyltocotrienol|(R)-delta-Tocotrienol|(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000850254%NCGC00253541-03_C27H40O2_(2R)-2,8-Dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-6-c%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086887%Suspect related to .delta.-Tocotrienol (predicted molecular formula SIRIUS: C27H46O3 / BUDDY: C27H46O3) with delta m/z 22.039 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086888%Suspect related to .delta.-Tocotrienol (predicted molecular formula SIRIUS: C20H38N8O2 / BUDDY: C29H42O2) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926682%Suspect related to .delta.-Tocotrienol (predicted molecular formula: C27H38O2) 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":"CCMSLIB00009926683%Suspect related to .delta.-Tocotrienol (predicted molecular formula: C27H40O3) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926684%Suspect related to .delta.-Tocotrienol (predicted molecular formula: C27H46O3) with delta m/z 22.039 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009926685%Suspect related to .delta.-Tocotrienol (predicted molecular formula: C20H38N8O2) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757344%Massbank:PS125801 8-Methyltocotrienol|(R)-delta-Tocotrienol|delta-Tocotrienol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757820%Massbank:PS125803 8-Methyltocotrienol|(R)-delta-Tocotrienol|delta-Tocotrienol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005757870%Massbank:PT112580 (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol|8-Methyltocotrienol|(R)-delta-Tocotrienol|delta-Tocotrienol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005758622%Massbank:PS125802 8-Methyltocotrienol|(R)-delta-Tocotrienol|delta-Tocotrienol%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086885%Suspect related to .delta.-Tocotrienol (predicted molecular formula SIRIUS: C27H38O2 / BUDDY: C27H38O2) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012086886%Suspect related to .delta.-Tocotrienol (predicted molecular formula SIRIUS: C27H40O3 / BUDDY: C27H40O3) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0014309"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=ODADKLYLWWCHNB-LDYBVBFYSA-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)=CC(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=ODADKLYLWWCHNB-LDYBVBFYSA-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:33276","annotations":["tocotrienol","vitamin E"]},{"source":"KEGG","source_id":"C14156","annotations":["vitamin E"]},{"source":"LIPID MAPS","source_id":"LMPR02020056","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"]}}