Identification Common Name Phomopsin A Class Small Molecule Description Phomopsin A is an exogenous solid with the chemical formula C36H45ClN6O12. Phomopsin A belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 789.23 g/mol, Phomopsin A is a heavy molecule. This compound is found in or released from one recorded source: Electrical & Electronic Equipment (Thin Magnetic Films). Contaminant Sources FooDB Chemicals
T3DB toxins Contaminant Type Amide
Amine
Ether
Food Toxin
Fungal Toxin
Natural Compound
Organic Compound
Organochloride Chemical Structure Synonyms Value Source Phomopsin HMDB Phomopside b HMDB Phomopside a HMDB (2E)-2-{[(2E)-2-({[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpent-2-en-1-ylidene]amino}but-2-enedioate HMDB
Chemical Formula C36 H45 ClN6 O12 Average Molecular Mass 789.229 g/mol Monoisotopic Mass 788.278 g/mol CAS Registry Number 64925-80-0 IUPAC Name (E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid Traditional Name (2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid SMILES [H]\C(C(O)=O)=C(/N=C(O)C(\N=C(O)[C@]1([H])C=CCN1C(=O)[C@@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(NC)[C@@]([H])(O)C2=CC(Cl)=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)=C(\C)CC)C(O)=O InChI Identifier InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 InChI Key FAFRRYBYQKPKSY-AJSRVUJESA-N Spectra Spectra Spectrum Type Description Splash Key View Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive Not Available Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0076-0132001900-f51ce03e49cde5d092e3 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-00rx-7694521200-83f7ddb6d9d8de9e3b95 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03kd-9673000000-c629c0b7a3d70ea93080 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004r-0011430900-8d7c589702cfb1213103 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-00mo-3211112900-a8fefafa5544f3a6e775 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-029x-9878440000-a29d9278fbc970f30ab1 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-00p3-0003000900-58a8365b810ce0be0d88 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-03ei-8249010800-b13a1bc7a997869aa059 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-01t9-8930001000-5afa9ae83e003a999f2b Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0zgl-0110629400-3c204e2539b5fa8c9e59 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0uec-1410977200-70217645495a16b80677 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-08fr-6734901300-6c39182ee0b774a6f145 Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum
