{"id":12502,"npaid":"NPA012502","original_name":"Walleminone","mol_formula":"C15H24O3","mol_weight":"252.3540","exact_mass":"252.1725","inchikey":"NGQXJSTYWWTPOG-VGYDOTAVSA-N","smiles":"C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O","cluster_id":4688,"node_id":83,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1","m_plus_h":"253.1798","m_plus_na":"275.1617","origin_reference":{"doi":"10.1016/s0040-4039(98)80039-7","pmid":null,"authors":"Frank, Michael; Kingston, Emily; Jeffery, John C.; Moss, Maurice O.; Murray, Martin; Simpson, Thomas J.; Sutherland, Andrew","title":"Walleminol and walleminone, novel caryophyllenes from the toxigenic fungus Wallemia sebi","journal":"Tetrahedron Letters","year":1999,"volume":"40","issue":"1","pages":"133-136"},"origin_organism":{"id":4480,"type":"Fungus","genus":"Wallemia","species":"sebi","taxon":{"id":1699,"name":"Wallemia","rank":"genus","taxon_db":"mycobank","external_id":"10428","ncbi_id":148959,"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":1696,"name":"Wallemiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501496","ncbi_id":431957},{"id":1697,"name":"Wallemiales","rank":"order","taxon_db":"mycobank","external_id":"501542","ncbi_id":431958},{"id":1698,"name":"Wallemiaceae","rank":"family","taxon_db":"mycobank","external_id":"81922","ncbi_id":431959}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(98)80039-7","structure_smiles":"C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952832%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C12H22O2) with delta m/z -54.011 (putative explanation: Alkene fragment of DSSO crosslinker (reverse)|MDA adduct +54 (reverse)|Methylglyoxal-derived hydroimidazolone (reverse)|nan (reverse); atomic difference: -3C,-2H,-1O|-3C,-2H,-1O|-3C,-2H,-1O|-3C,-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952833%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C12H20O3) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952834%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C13H20O3) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952835%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C13H22O3) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952836%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C14H22O3) 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":"CCMSLIB00009952837%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C16H24O2) 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":"CCMSLIB00009952838%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C15H22O3) 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":"CCMSLIB00009952839%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C17H30O2) with delta m/z 14.051 (putative explanation: Asn->Lys substitution; atomic difference: 2C,6H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952840%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C18H24O3) with delta m/z 36.0 (putative explanation: unspecified; atomic difference: 3C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952841%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C19H34O2) with delta m/z 42.083 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952842%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C28H40O4) with delta m/z 188.12 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952843%Suspect related to Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C12H20O4) with delta m/z -24.037 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952844%Suspect related to Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C15H25NO3) with delta m/z 15.011 (putative explanation: ADP-ribosylation followed by conversion to hydroxamic acid via hydroxylamine|Leu/Ile->Lys substitution|Tyrosine oxidation to 2-aminotyrosine|unspecified; atomic difference: 1H,1N|1H,1N|1H,1N|1H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952845%Suspect related to Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C16H26O5) with delta m/z 46.005 (putative explanation: formic acid adduct; atomic difference: 1C,2H,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952846%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C13H20O3) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952847%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C13H22O3) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952848%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C10H24N3OS) 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":"CCMSLIB00009952849%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C15H24O2) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952850%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C14H22O3) 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":"CCMSLIB00009952851%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C15H22O3) 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":"CCMSLIB00009952852%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C8H22N6O3) with delta m/z -2.007 (putative explanation: O isotope (reverse)|O18 Labeling (reverse); atomic difference: -(18)O|1O,-1O[18])%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952853%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C18H30O) with delta m/z 10.056 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952854%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C13H18N3O3) with delta m/z 11.964 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952855%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C15H22O4) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952856%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C16H24O2) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952857%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C13H22N3O3) 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":"CCMSLIB00009952858%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C11H25N5O4) with delta m/z 39.011 (putative explanation: Phe->Trp substitution|unspecified; atomic difference: 2C,1H,1N|2C,1H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952859%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C19H28O3) with delta m/z 52.032 (putative explanation: unspecified; atomic difference: 4C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009952860%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula: C15H36N10O4) with delta m/z 168.114 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727218%Massbank:AC000281 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727227%Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727234%Massbank:AC000279 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727363%Massbank:AC000284 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727433%Massbank:AC000285 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727652%Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727773%Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727837%Massbank:AC000283 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727923%Massbank:AC000278 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727943%Massbank:AC000280 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113056%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C18H30O / BUDDY: C18H30O) with delta m/z 10.056 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113035%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C12H22O2 / BUDDY: C12H22O2) with delta m/z -54.011 (putative explanation: Alkene fragment of DSSO crosslinker (reverse)|MDA adduct +54 (reverse)|Methylglyoxal-derived hydroimidazolone (reverse)|nan (reverse); atomic difference: -3C,-2H,-1O|-3C,-2H,-1O|-3C,-2H,-1O|-3C,-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113036%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C12H20O3 / BUDDY: C12H20O3) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113055%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C8H22N6O3 / BUDDY: C16H23FO) with delta m/z -2.007 (putative explanation: O isotope (reverse)|O18 Labeling (reverse); atomic difference: -(18)O|1O,-1O[18]) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113037%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C13H20O3 / BUDDY: C13H20O3) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113038%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C13H22O3 / BUDDY: C13H22O3) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113039%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C14H22O3 / BUDDY: C14H22O3) 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":"CCMSLIB00012113040%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C16H24O2 / BUDDY: C16H24O2) with delta m/z -3.995 (putative explanation: Pyro-Glu from E + Methylation|Thr->Pro substitution; atomic difference: 1C,-1O|1C,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113041%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C15H22O3 / BUDDY: C15H22O3) 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":"CCMSLIB00012113042%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C17H30O2 / BUDDY: C17H30O2) with delta m/z 14.051 (putative explanation: Asn->Lys substitution; atomic difference: 2C,6H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113043%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C18H24O3 / BUDDY: C18H24O3) with delta m/z 36.0 (putative explanation: unspecified; atomic difference: 3C) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113044%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C19H34O2 / BUDDY: C19H34O2) with delta m/z 42.083 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113045%Suspect related to Massbank:AC000282 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C28H40O4 / BUDDY: C28H40O4) with delta m/z 188.12 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113046%Suspect related to Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C12H20O4 / BUDDY: C12H20O4) with delta m/z -24.037 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113047%Suspect related to Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C15H25NO3 / BUDDY: C15H25NO3) with delta m/z 15.011 (putative explanation: ADP-ribosylation followed by conversion to hydroxamic acid via hydroxylamine|Leu/Ile->Lys substitution|Tyrosine oxidation to 2-aminotyrosine|unspecified; atomic difference: 1H,1N|1H,1N|1H,1N|1H,1N) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113048%Suspect related to Massbank:AC000286 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C16H26O5 / BUDDY: C12H22N6O3) with delta m/z 46.005 (putative explanation: formic acid adduct; atomic difference: 1C,2H,2O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113049%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C13H20O3 / BUDDY: C13H20O3) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113050%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C13H22O3 / BUDDY: C13H22O3) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113051%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C10H24N3OS / BUDDY: C12H23FO3) 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":"CCMSLIB00012113052%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C15H24O2 / BUDDY: C15H24O2) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113053%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C14H22O3 / BUDDY: C14H22O3) 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-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113054%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C15H22O3 / BUDDY: C15H22O3) 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-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113057%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C13H18N3O3 / BUDDY: C15H20O4) with delta m/z 11.964 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113058%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C15H22O4 / BUDDY: C15H22O4) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113059%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C16H24O2 / BUDDY: C12H22N6O) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113060%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C13H22N3O3 / BUDDY: C15H24O4) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113061%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C11H25N5O4 / BUDDY: C14H29NO3S) with delta m/z 39.011 (putative explanation: Phe->Trp substitution|unspecified; atomic difference: 2C,1H,1N|2C,1H,1N) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113062%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C19H28O3 / BUDDY: C19H28O3) with delta m/z 52.032 (putative explanation: unspecified; atomic difference: 4C,4H) [M-H2O+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113063%Suspect related to Massbank:AC000287 Walleminone|(1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (predicted molecular formula SIRIUS: C15H36N10O4 / BUDDY: C25H40O5) with delta m/z 168.114 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+%4"}],"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":"C[C@H]1[C@H](O)[C@H](O)CC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1=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=NGQXJSTYWWTPOG-VGYDOTAVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1,2-diols","Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary alcohols","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Caryophyllane sesquiterpenoid","Sesquiterpenoid","Cyclic alcohol","Cyclic ketone","Secondary alcohol","Ketone","1,2-diol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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":["secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","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":["Caryophyllane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}