{"id":24174,"npaid":"NPA024174","original_name":"12-hydroxyalbrassitriol","mol_formula":"C15H26O4","mol_weight":"270.3690","exact_mass":"270.1831","inchikey":"HUZKUSWQRONLOJ-NZBPQXDJSA-N","smiles":"C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(CO)O)CO)O)(C)C","cluster_id":63,"node_id":59,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12-,14-,15+/m0/s1","m_plus_h":"271.1904","m_plus_na":"293.1723","origin_reference":{"doi":"10.1080/10286020.2016.1261830","pmid":27892687,"authors":"Ding, Jian-Hai; Ding, Zhang-Gui; Chunyu, Wei-Xun; Zhao, Jiang-Yuan; Wang, Hai-Bin; Liu, Shi-Wei; Wang, Fei","title":"Three new drimane sesquiterpenoids from cultures of the fungus Penicillium sp.","journal":"Journal of Asian Natural Products Research","year":2017,"volume":"19","issue":"8","pages":"780-785"},"origin_organism":{"id":113,"type":"Fungus","genus":"Penicillium","species":"sp.","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":"10.1080/10286020.2016.1261830","structure_smiles":"C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(CO)O)CO)O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000852143%NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-o%1!CCMSLIB00000852146%NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-o%1!CCMSLIB00000854488%NCGC00380130-01_C15H26O4_1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a%1!CCMSLIB00000854490%NCGC00380130-01_C15H26O4_1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129880%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula SIRIUS: C18H28O4 / BUDDY: C18H28O4) with delta m/z 38.015 (putative explanation: Acrolein addition +38|unspecified; atomic difference: 3C,2H|3C,2H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129881%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula SIRIUS: C18H28N6O4 / BUDDY: C22H32O6) with delta m/z 122.036 (putative explanation: Carboxyethylpyrrole; atomic difference: 7C,6H,2O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969674%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula: C16H26O3) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969675%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula: C19H24NO) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969676%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula: C17H26O4) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969677%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula: C18H28O4) with delta m/z 38.015 (putative explanation: Acrolein addition +38|unspecified; atomic difference: 3C,2H|3C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009969678%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula: C18H28N6O4) with delta m/z 122.036 (putative explanation: Carboxyethylpyrrole; atomic difference: 7C,6H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129877%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula SIRIUS: C16H26O3 / BUDDY: C16H26O3) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129878%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula SIRIUS: C19H24NO / BUDDY: C16H26O4) with delta m/z 12.0 (putative explanation: formaldehyde adduct|methylation and reduction|unspecified; atomic difference: 1C|1C|1C) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012129879%Suspect related to NCGC00180556-02_C15H26O4_(1S,4R,4aS,8aS)-1,2-Bis(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,4-naphthalenediol (predicted molecular formula SIRIUS: C17H26O4 / BUDDY: C17H26O4) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C) [M+Na]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0015903"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=HUZKUSWQRONLOJ-NZBPQXDJSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(CO)[C@]2(O)CO","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=HUZKUSWQRONLOJ-NZBPQXDJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","Secondary alcohols","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).","substituents":["Tertiary alcohol","Secondary alcohol","Hydrocarbon derivative","Primary alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"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 )."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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":["secondary alcohol (CHEBI:35681)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","tertiary alcohol (CHEBI:26878)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}