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ebi-chebi / ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
https://www.ebi.ac.uk/chebi
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Incorrect and missing charge states in CHEBI #4525

Open cmungall opened 1 month ago

cmungall commented 1 month ago

The following CHEBI IDs have a label that implies a charge state that is either missing or inconsistent. The missing ones are not wrong - we expect incompleteness in an ontology. However, it seems easy to prepopulate these. the inconsistent ones are more problematic. I could also report the charge state in inchi if it helps

id label expected asserted problem
CHEBI:131605 dicarboxylic acid monoester(1-) -1 MISSING_CHARGE
CHEBI:131861 HODE(1-) -1 MISSING_CHARGE
CHEBI:131862 HPODE(1-) -1 MISSING_CHARGE
CHEBI:131865 EET(1-) -1 MISSING_CHARGE
CHEBI:131873 EpETE(1-) -1 MISSING_CHARGE
CHEBI:131874 HEPE(1-) -1 MISSING_CHARGE
CHEBI:133098 5alpha-androstane-3alpha,17alpha-diol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133578 daidzein monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133582 vanillyl alcohol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133587 1,2,3-benzenetriol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133589 3-methoxycatechol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133711 5alpha-androstane-3beta,17beta-diol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133712 5alpha-pregnane-3beta,20beta-diol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133713 5alpha-pregnane-3beta,20alpha-diol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133714 4-androstene-3beta,17beta-diol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133715 4-androstene-3alpha,17alpha-diol monosulfate(1-) -1 MISSING_CHARGE
CHEBI:133775 dimethylargininium(1+) 1 MISSING_CHARGE
CHEBI:134688 naltrexone(1+) 1 MISSING_CHARGE
CHEBI:136888 15,17(3)-seco-F430-17(3)-acid(6-) -6 -5.0 CONFLICTING_CHARGE
CHEBI:138328 L-firefly luciferyl-CoA(3-) -3 -4.0 CONFLICTING_CHARGE
CHEBI:139073 N(5)-phospho-L-glutamine(1-) -1 -2.0 CONFLICTING_CHARGE
CHEBI:139623 ascr#12-CoA(4-) -4 -3.0 CONFLICTING_CHARGE
CHEBI:139743 bhas#22-CoA(4-) -4 -3.0 CONFLICTING_CHARGE
CHEBI:139822 bhos#38-CoA(4-) -4 -3.0 CONFLICTING_CHARGE
CHEBI:140401 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-) -1 MISSING_CHARGE
CHEBI:141357 3-oxoisoapionate 4-phosphate(2-) -2 -3.0 CONFLICTING_CHARGE
CHEBI:14148 dihydrodipicolinate(2-) -2 MISSING_CHARGE
CHEBI:141707 N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:0)(5-) -5 -4.0 CONFLICTING_CHARGE
CHEBI:141708 N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(5-) -5 -4.0 CONFLICTING_CHARGE
CHEBI:141709 N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:0)(5-) -5 -4.0 CONFLICTING_CHARGE
CHEBI:141710 N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E))(5-) -5 -4.0 CONFLICTING_CHARGE
CHEBI:143958 gibberellin A17(2-) -2 -3.0 CONFLICTING_CHARGE
CHEBI:143959 gibberellin A25(2-) -2 -3.0 CONFLICTING_CHARGE
CHEBI:145503 (S)-donepezil(1+) 1 MISSING_CHARGE
CHEBI:145905 tellimagrandin II(1-) -1 -2.0 CONFLICTING_CHARGE
CHEBI:145907 cornusiin E(2-) -2 -4.0 CONFLICTING_CHARGE
CHEBI:149714 N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)]-N-acetyl-D-glucosaminide(1-) -1 -2.0 CONFLICTING_CHARGE
CHEBI:152568 alpha-L-iduronyl-(1->3)-N-acetyl-D-6-sulfogalactosamine(3-) -3 -2.0 CONFLICTING_CHARGE
CHEBI:153064 N-acetyl-D-6-sulfogalactosamine(4-) -4 -1.0 CONFLICTING_CHARGE
CHEBI:36461 (E)-glutaconate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:157669 carbocyclic fatty acyl-CoA(4-) -4 MISSING_CHARGE
CHEBI:33801 D-glucarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:33541 thiosulfate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:57711 all-trans-octaprenyl diphosphate(2-) -2 -3.0 CONFLICTING_CHARGE
CHEBI:30613 glucarate(2-) -2 MISSING_CHARGE
CHEBI:35392 glucarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:178094 17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) 17-sulfate(2-) -2 -3.0 CONFLICTING_CHARGE
CHEBI:36458 homocitrate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:36459 homocitrate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:180684 6-Thioinosine-5'-monophosphate(2-) -2 MISSING_CHARGE
CHEBI:180685 6-Thioxanthine 5'-monophosphate(2-) -2 MISSING_CHARGE
CHEBI:180686 6-Thioguanosine monophosphate(2-) -2 MISSING_CHARGE
CHEBI:180687 6-Thioguanosine diphosphate(3-) -3 MISSING_CHARGE
CHEBI:180688 6 thioguanosine triphosphate(4-) -4 MISSING_CHARGE
CHEBI:180689 6 thiodeoxyguanosine monophosphate (2-) -2 MISSING_CHARGE
CHEBI:180690 6 thiodeoxyguanosine diphosphate (3-) -3 MISSING_CHARGE
CHEBI:180691 6-thiodeoxyguanosine triphosphate (4-) -4 MISSING_CHARGE
CHEBI:18284 thiamine(1+) triphosphate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:58938 thiamine(1+) triphosphate(4-) -4 -3.0 CONFLICTING_CHARGE
CHEBI:183508 methyl-branched fatty acyl-CoA(4-) -4 MISSING_CHARGE
CHEBI:183509 branched-chain fatty acyl-CoA(4-) -4 MISSING_CHARGE
CHEBI:188488 cyclohex-1,4-dienecarboxyl-CoA(1-) -1 -4.0 CONFLICTING_CHARGE
CHEBI:188489 cyclohex-2,5-dienecarboxyl-CoA(1-) -1 -4.0 CONFLICTING_CHARGE
CHEBI:188490 2-methoxybenzoyl-CoA(1-) -1 -4.0 CONFLICTING_CHARGE
CHEBI:188497 4-aminobenzoyl-CoA(1-) -1 -4.0 CONFLICTING_CHARGE
CHEBI:38427 2,3,5-trichloro-cis,cis-muconate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:193064 griseophenone D(1-) -1 -2.0 CONFLICTING_CHARGE
CHEBI:197334 alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide(1-) -1 -2.0 CONFLICTING_CHARGE
CHEBI:206761 Magnesidin A anion (-99, -1) 0.0 OUTSIDE_RANGE
CHEBI:20909 D-arabinarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:35386 D-idarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:21048 D-mannarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:21225 L-arabinarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:35387 L-idarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:21358 L-mannarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:35383 allarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:35393 arabinarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:37540 arabinarate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:36462 glutaconate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:35384 idarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:35385 idarate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:35388 mannarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:37539 mannarate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:39056 nitrilotriacetate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:35394 ribarate(1-) -1 MISSING_CHARGE
CHEBI:48922 ribarate(2-) -2 MISSING_CHARGE
CHEBI:35389 altrarate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:37545 altrarate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:35395 xylarate(1-) -1 MISSING_CHARGE
CHEBI:48921 xylarate(2-) -2 MISSING_CHARGE
CHEBI:58529 P(1),P(3)-bis(5'-adenosyl) triphosphate(4-) -4 -3.0 CONFLICTING_CHARGE
CHEBI:35944 thiosulfite(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:33523 peroxysulfate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:30057 potassium dicyanoaurate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:30058 sodium dicyanoaurate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:30059 potassium hexacyanoferrate(4-) -4 0.0 CONFLICTING_CHARGE
CHEBI:30060 potassium hexacyanoferrate(3-) -3 0.0 CONFLICTING_CHARGE
CHEBI:30061 sodium hexacyanoferrate(4-) -4 0.0 CONFLICTING_CHARGE
CHEBI:30062 sodium hexacyanoferrate(3-) -3 0.0 CONFLICTING_CHARGE
CHEBI:30067 ammonium hexacyanoferrate(4-) -4 0.0 CONFLICTING_CHARGE
CHEBI:30068 ammonium hexacyanoferrate(3-) -3 0.0 CONFLICTING_CHARGE
CHEBI:30070 potassium tetracyanonickelate(4-) -4 0.0 CONFLICTING_CHARGE
CHEBI:30071 potassium tetracyanonickelate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:30140 (dichlorine dioxide)(1+) 1 0.0 CONFLICTING_CHARGE
CHEBI:35439 pentacyanonickelate(3-) -3 0.0 CONFLICTING_CHARGE
CHEBI:30480 difluoridohydrogenate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:39132 beryllium cation (1, 99) 0.0 OUTSIDE_RANGE
CHEBI:30592 disilicide(1-) -1 -2.0 CONFLICTING_CHARGE
CHEBI:31224 disodium bis[mu-tartrato(4-)]diantimonate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:35659 potassium pentachloro(nitrido)osmate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:35769 pentaoxoiodate(3-) -3 0.0 CONFLICTING_CHARGE
CHEBI:83191 phosphatidylinositol bisphosphate(5-) -5 0.0 CONFLICTING_CHARGE
CHEBI:37574 thiamine(1+) monophosphate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:37575 thiamine(1+) monophosphate(2-) -2 -1.0 CONFLICTING_CHARGE
CHEBI:38424 dichloromuconate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:38708 thiomalate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:38710 thiomalate(2-) -2 0.0 CONFLICTING_CHARGE
CHEBI:46841 lutidinate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:45931 thiamine(1+) diphosphate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:58937 thiamine(1+) diphosphate(3-) -3 -2.0 CONFLICTING_CHARGE
CHEBI:46862 cinchomeronate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:46870 isocinchomeronate(1-) -1 0.0 CONFLICTING_CHARGE
CHEBI:47548 (2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+) 2 MISSING_CHARGE
CHEBI:47654 [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) 2 MISSING_CHARGE
CHEBI:47655 [2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+) 2 MISSING_CHARGE
CHEBI:58614 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-) -3 -2.0 CONFLICTING_CHARGE
CHEBI:60540 coenzyme F430(5-) -5 -4.0 CONFLICTING_CHARGE
CHEBI:60810 secobarbital (1-) -1 MISSING_CHARGE
CHEBI:63111 formoterol(1+) 1 MISSING_CHARGE
CHEBI:68458 multi-methyl-branched fatty acyl-CoA(4-) -4 MISSING_CHARGE
CHEBI:70791 cobalt-precorrin-7(7-) -7 -6.0 CONFLICTING_CHARGE
CHEBI:71249 asenapine(1+) 1 MISSING_CHARGE
CHEBI:74631 cysteamine S-phosphate(2-) -2 -1.0 CONFLICTING_CHARGE
CHEBI:75736 tramadol(1+) 1 MISSING_CHARGE
CHEBI:77407 citalopram(1+) 1 MISSING_CHARGE
CHEBI:77632 unsaturated fatty acyl-CoA(4-) -4 MISSING_CHARGE
CHEBI:77738 (S)-verapamil(1+) 1 MISSING_CHARGE
CHEBI:83442 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+) 2 MISSING_CHARGE
CHEBI:83699 arasertaconazole(1+) 1 MISSING_CHARGE
CHEBI:83844 (R)-oxpoconazole(1+) 1 MISSING_CHARGE
CHEBI:83939 1-acyl-2-stearoyl-sn-glycero-3-phospho-(1D-myo-inositol)(2-) -2 -1.0 CONFLICTING_CHARGE
CHEBI:84034 fosetyl(1-) -1 MISSING_CHARGE
CHEBI:84339 synthalin A(2+) 2 MISSING_CHARGE
CHEBI:84732 sulfohexosyl ceramide(1-) -1 MISSING_CHARGE
CHEBI:84733 dihexosylceramide sulfate(1-) -1 MISSING_CHARGE
CHEBI:87096 lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-) -3 -2.0 CONFLICTING_CHARGE
CHEBI:87478 methyl blue(2-) -2 MISSING_CHARGE
CHEBI:87485 auramine O(1+) 1 MISSING_CHARGE
CHEBI:88056 ganglioside GM1/1b(1-) -1 MISSING_CHARGE
CHEBI:88057 ganglioside GD1(2-) -2 MISSING_CHARGE
CHEBI:88058 ganglioside GT1(3-) -3 MISSING_CHARGE
CHEBI:88059 ganglioside GQ1(4-) -4 MISSING_CHARGE
CHEBI:88060 ganglioside GP1(5-) -5 MISSING_CHARGE
CHEBI:88068 monosialomonoglycosylceramide(1-) -1 MISSING_CHARGE
CHEBI:88071 monosialodiglycosylceramide(1-) -1 MISSING_CHARGE
CHEBI:88074 disialodiglycosylceramide(2-) -2 MISSING_CHARGE
CHEBI:88075 trisialodiglycosylceramide(3-) -3 MISSING_CHARGE
CHEBI:88076 monosialotriglycosylceramide(1-) -1 MISSING_CHARGE
CHEBI:88077 disialotriglycosylceramide(2-) -2 MISSING_CHARGE
CHEBI:88078 trisialotriglycosylceramide(3-) -3 MISSING_CHARGE
CHEBI:88287 Durazol blue 4R(3-) -3 MISSING_CHARGE
CHEBI:88289 ethyl green(1+) 1 2.0 CONFLICTING_CHARGE
CHEBI:90120 indigo carmine(2-) -2 MISSING_CHARGE
CHEBI:90289 Milling yellow 3G(1-) -1 MISSING_CHARGE
CHEBI:91239 8-(4-chlorophenylthio)-cGMP(1-) -1 MISSING_CHARGE