{"id":13893,"npaid":"NPA013893","original_name":"Verrucosidinol","mol_formula":"C24H34O7","mol_weight":"434.5290","exact_mass":"434.2305","inchikey":"UXTZIHZDUIRZDY-FCOAJAACSA-N","smiles":"C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\\C)/C=C(\\C)/[C@@H](C(C)(C3=C(C(=C(C(=O)O3)C)OC)C)O)O)C","cluster_id":3186,"node_id":2426,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H34O7/c1-12(11-22(6)21-24(8,31-21)16(5)30-22)10-13(2)18(25)23(7,27)19-14(3)17(28-9)15(4)20(26)29-19/h10-11,16,18,21,25,27H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23?,24-/m1/s1","m_plus_h":"435.2378","m_plus_na":"457.2197","origin_reference":{"doi":"10.3390/md8112744","pmid":21139842,"authors":"Yu, Ke; Ren, Biao; Wei, Junli; Chen, Caixia; Sun, Jinsheng; Song, Fuhang; Dai, Huanqin; Zhang, Lixin","title":"Verrucisidinol and Verrucosidinol Acetate, Two Pyrone-Type Polyketides Isolated from a Marine Derived Fungus, Penicillium aurantiogriseum","journal":"Marine Drugs","year":2010,"volume":"8","issue":"11","pages":"2744-2754"},"origin_organism":{"id":964,"type":"Fungus","genus":"Penicillium","species":"aurantiogriseum","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":"10.3390/md8112744","structure_smiles":"C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\\C)/C=C(\\C)/[C@@H](C(C)(C3=C(C(=C(C(=O)O3)C)OC)C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847677%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexa%1!CCMSLIB00000847678%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexa%1!CCMSLIB00000847679%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexa%1!CCMSLIB00000846389%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexa%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131472%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula SIRIUS: C22H37N7O5 / BUDDY: C26H41NO7) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131473%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula SIRIUS: C24H32O6 / BUDDY: C24H32O6) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721820%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721821%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721822%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721823%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005721824%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722640%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722641%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722642%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722643%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722644%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722645%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722646%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722647%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722648%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005722649%NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678]%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971262%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677] (predicted molecular formula: unknown) with delta m/z -56.062 (putative explanation: Dealkylation|Leu/Ile->Gly substitution; atomic difference: -4C,-8H|-4C,-8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971263%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677] (predicted molecular formula: C24H36O8) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971264%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678] (predicted molecular formula: C25H39NO7) with delta m/z 31.042 (putative explanation: Pro->Lys substitution|unspecified; atomic difference: 1C,5H,1N|1C,5H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971265%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678] (predicted molecular formula: C26H41NO7) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971266%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula: C23H32O7) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971267%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula: C24H37NO7) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971268%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula: C25H39NO7) with delta m/z 31.042 (putative explanation: Pro->Lys substitution|unspecified; atomic difference: 1C,5H,1N|1C,5H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971269%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula: C22H37N7O5) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009971270%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula: C24H32O6) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131465%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677] (predicted molecular formula SIRIUS: unknown / BUDDY: C22H30O7) with delta m/z -56.062 (putative explanation: Dealkylation|Leu/Ile->Gly substitution; atomic difference: -4C,-8H|-4C,-8H) [2M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131466%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847677] (predicted molecular formula SIRIUS: C24H36O8 / BUDDY: C24H36O8) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-2H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131467%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678] (predicted molecular formula SIRIUS: C25H39NO7 / BUDDY: C25H39NO7) with delta m/z 31.042 (putative explanation: Pro->Lys substitution|unspecified; atomic difference: 1C,5H,1N|1C,5H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131468%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based on: CCMSLIB00000847678] (predicted molecular formula SIRIUS: C26H41NO7 / BUDDY: C26H41NO7) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131469%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula SIRIUS: C23H32O7 / BUDDY: C23H32O7) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131470%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula SIRIUS: C24H37NO7 / BUDDY: C24H37NO7) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012131471%Suspect related to NCGC00380375-01!6-[(4E,6E)-2,3-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-4,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one [IIN-based: Match] (predicted molecular formula SIRIUS: C25H39NO7 / BUDDY: C25H39NO7) with delta m/z 31.042 (putative explanation: Pro->Lys substitution|unspecified; atomic difference: 1C,5H,1N|1C,5H,1N) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0009626"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=UXTZIHZDUIRZDY-FCOAJAACSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"[H]\\C(\\C(\\C)=C(/[H])[C@]1(C)O[C@]([H])(C)[C@@]2(C)O[C@@]12[H])=C(\\C)[C@]([H])(O)C(C)(O)C1=C(C)C(OC)=C(C)C(=O)O1","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=UXTZIHZDUIRZDY-FCOAJAACSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["1,2-diols","1,4-dioxanes","Alcohols and polyols","Alkyl aryl ethers","Aromatic alcohols","Chemical entities","Dialkyl ethers","Dioxanes","Epoxides","Ethers","Fatty Acyls","Fatty alcohols","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Polyols","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary alcohols","Tetrahydrofurans","Vinylogous esters"],"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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.","substituents":["Fatty alcohol","Pyranone","Alkyl aryl ether","Pyran","Para-dioxane","Heteroaromatic compound","Vinylogous ester","Tetrahydrofuran","Tertiary alcohol","Secondary alcohol","Lactone","1,2-diol","Oxacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/C0001313","name":"1,4-dioxanes","chemont_id":"CHEMONTID:0001313","description":"Organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/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/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":["pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","dioxanes (CHEBI:46926)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}