{"id":15757,"npaid":"NPA015757","original_name":"Mycophenolic acid","mol_formula":"C17H20O6","mol_weight":"320.3410","exact_mass":"320.1260","inchikey":"HPNSFSBZBAHARI-RUDMXATFSA-N","smiles":"CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\\C)/CCC(=O)O)OC","cluster_id":792,"node_id":687,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+","m_plus_h":"321.1333","m_plus_na":"343.1152","origin_reference":{"doi":"10.1042/bj0500630","pmid":14934668,"authors":"Birkinshaw, J h; Raistrick, H; Ross, D j","title":"Studies in the biochemistry of micro-organisms. 86. The molecular constitution of mycophenolic acid, a metabolic product of Penicillium Brevi-compactum Dierckx. Part III. Further observations on the structural formula for mycophenolic acid","journal":"Biochemical Journal","year":1952,"volume":"50","issue":"5","pages":"630-634"},"origin_organism":{"id":67,"type":"Fungus","genus":"Aspergillus","species":"sp.","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":["10.2174/092986710791163920"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1042/bj0500630","structure_smiles":"CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\\C)/CCC(=O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000104"},{"external_db_name":"mibig","external_db_code":"BGC0002619"},{"external_db_name":"mibig","external_db_code":"BGC0002616"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000005126%3%Mycophenolic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000005127%3%Mycophenolic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000078487%1%Mycophenolic&(Mycophenolate)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000079956%1%MLS001074701-01!(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000204841%3%Massbank:BML00241&Mycophenolic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000204846%3%Massbank:BML00248&Mycophenolic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000204851%3%Massbank:BML00255&Mycophenolic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211241%3%Massbank:EA280801&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211243%3%Massbank:EA280802&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211245%3%Massbank:EA280803&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211247%3%Massbank:EA280804&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211249%3%Massbank:EA280805&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211251%3%Massbank:EA280806&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211253%3%Massbank:EA280807&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211256%3%Massbank:EA280808&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211258%3%Massbank:EA280809&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211260%3%Massbank:EA280810&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211262%3%Massbank:EA280811&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211264%3%Massbank:EA280812&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211266%3%Massbank:EA280813&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000211268%3%Massbank:EA280814&Mycophenolic&acid|&(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000841899%3%MassbankEU:SM857701&Mycophenolic&acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl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nal_db_code":"CCMSLIB00000579712%1%Mycophenolic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005725541%Mycophenolic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106501%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106502%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106503%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106504%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106505%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106506%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106507%mycophenolic acid CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117839%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117840%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117841%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117842%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117843%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117844%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117845%mycophenolic acid CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953463%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C6H20N5O5S) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953464%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C14H13O4P) with delta m/z -44.062 (putative explanation: nan (reverse); atomic difference: -3C,-8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953465%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C12H18N2O7) 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":"CCMSLIB00009953466%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C13H22N2O8) 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":"CCMSLIB00009953467%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C17H23NO6) 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":"CCMSLIB00009953468%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C19H18O6) with delta m/z 21.984 (putative explanation: Sodium adduct|glyoxal-derived AGE; atomic difference: -1H,1Na|2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953469%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C19H24O6) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953470%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C19H26O6) with delta m/z 30.047 (putative explanation: unspecified; atomic difference: 2C,6H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953471%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula: C23H28O12) with delta m/z 176.032 (putative explanation: Glucuronidation|hexuronic acid; atomic difference: 6C,6O,8H|6C,8H,6O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009953831%Suspect related to Massbank:EA280811 Mycophenolic acid| (E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid (predicted molecular formula: C11H18N4O6) 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":"CCMSLIB00009954872%Suspect related to Massbank:FIO00897 Mycophenolic-acid (predicted molecular formula: C14H22O5S) 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":"CCMSLIB00005726135%Massbank:UF412851 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726430%Massbank:UF412802 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726491%Massbank:UF412804 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726557%Massbank:UF412803 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726616%Massbank:UF412853 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726647%Massbank:UF412801 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726866%Massbank:UF412852 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005726869%Massbank:UF412854 Mycophenolic acid|(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727145%Massbank:AC000683 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727222%Massbank:AC000680 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727299%Massbank:AC000676 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727384%Massbank:AC000681 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727593%Massbank:AC000677 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727623%Massbank:AC000684 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727659%Massbank:AC000682 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727672%Massbank:AC000679 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727817%Massbank:AC000678 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727929%Massbank:AC000685 Mycophenolic acid|Mycophenolate|Myfortic|Melbex|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005730111%Massbank:EA280854 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004695863%3%Mycophenolic&Acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005730490%Massbank:EA280862 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731050%Massbank:EA280861 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731357%Massbank:EA280853 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732144%Massbank:EA280863 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732821%Massbank:EA280855 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732929%Massbank:EA280852 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005733275%Massbank:EA280851 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005733397%Massbank:EA280859 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005733861%Massbank:EA280858 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734894%Massbank:EA280860 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735602%Massbank:EA280857 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005736467%Massbank:EA280856 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005771729%Massbank:BML00268 Mycophenolic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005771821%Massbank:BML00275 Mycophenolic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772016%Massbank:BML00261 Mycophenolic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772491%Massbank:AU269805 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772716%Massbank:AU269801 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005774631%Massbank:AU269806 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005774693%Massbank:AU269804 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005775082%Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005776863%Massbank:AU269802 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005777982%Massbank:FIO00897 Mycophenolic-acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005778133%Massbank:FIO00898 Mycophenolic-acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005778148%Massbank:FIO00894 Mycophenolic-acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005778212%Massbank:FIO00895 Mycophenolic-acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005778312%Massbank:FIO00896 Mycophenolic-acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005730363%Massbank:EA280864 Mycophenolic acid|(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000478521%2%Mycophenolic&acid_130117"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000005125%3%Mycophenolic&acid&"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114034%Suspect related to Massbank:EA280811 Mycophenolic acid| (E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid (predicted molecular formula SIRIUS: C11H18N4O6 / BUDDY: C15H18N4OS) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012115075%Suspect related to Massbank:FIO00897 Mycophenolic-acid (predicted molecular formula SIRIUS: C14H22O5S / BUDDY: C17H18O5) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113666%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C6H20N5O5S / BUDDY: C16H18O4) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113667%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C14H13O4P / BUDDY: C13H12N2O3S) with delta m/z -44.062 (putative explanation: nan (reverse); atomic difference: -3C,-8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113668%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C12H18N2O7 / BUDDY: C17H18O5) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113669%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C13H22N2O8 / BUDDY: C18H22O6) 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+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113670%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C17H23NO6 / BUDDY: C17H23NO6) 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":"CCMSLIB00012113671%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C19H18O6 / BUDDY: C15H14N6O4) with delta m/z 21.984 (putative explanation: Sodium adduct|glyoxal-derived AGE; atomic difference: -1H,1Na|2C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113672%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C19H24O6 / BUDDY: C19H24O6) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113673%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C19H26O6 / BUDDY: C15H22N6O4) with delta m/z 30.047 (putative explanation: unspecified; atomic difference: 2C,6H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012113674%Suspect related to Massbank:AU269803 Mycophenolic acid|(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (predicted molecular formula SIRIUS: C23H28O12 / BUDDY: C27H28O7S) with delta m/z 176.032 (putative explanation: Glucuronidation|hexuronic acid; atomic difference: 6C,6O,8H|6C,8H,6O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0005145"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=HPNSFSBZBAHARI-RUDMXATFSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004191","name":"Isocoumarans","chemont_id":"CHEMONTID:0004191","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring."},"smiles":"COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\\C=C(/C)CCC(O)=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=HPNSFSBZBAHARI-RUDMXATFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003409","name":"Isobenzofuranones","chemont_id":"CHEMONTID:0003409","description":"Compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position."},"ancestors":["Alkyl aryl ethers","Anisoles","Benzenoids","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Isobenzofuranones","Isocoumarans","Lactones","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phthalides","Unsaturated fatty acids","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.","substituents":["Phthalide","Anisole","Medium-chain fatty acid","Alkyl aryl ether","Branched fatty acid","Methyl-branched fatty acid","Heterocyclic fatty acid","Hydroxy fatty acid","Dicarboxylic acid or derivatives","Fatty acyl","Fatty acid","Benzenoid","Unsaturated fatty acid","Vinylogous acid","Carboxylic acid ester","Lactone","Ether","Oxacycle","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"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/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:168396","annotations":["2-benzofurans","monocarboxylic acid","phenols","gamma-lactone"]}],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","medium-chain fatty acid (CHEBI:59554)","aromatic ether (CHEBI:35618)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","2-benzofurans (CHEBI:38831)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","branched-chain fatty acid (CHEBI:35819)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}