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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
Creative Commons Attribution 4.0 International
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conjugate_base_of should always connect a lower charge state to a higher charge state #4524

Closed cmungall closed 1 month ago

cmungall commented 1 month ago

The follow tables has cases where the difference between charges is either 0 or negative:

subject object subject_charge object_charge diff diff_sign subject_label object_label
CHEBI:132991 CHEBI:132993 0 -1 1 1 pyroglutamylvaline pyroglutamylvalinate
CHEBI:136587 CHEBI:133948 0 -1 1 1 (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate
CHEBI:136625 CHEBI:137483 -1 -1 0 0 2-O-(alpha-D-mannopyranosyl)-6-O-(6-acyl-alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol(1-) 2-O-(alpha-D-mannopyranosyl)-6-O-(6-acyl-alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol
CHEBI:141055 CHEBI:141057 1 0 1 1 validoxylamine B(1+) validoxylamine B
CHEBI:149469 CHEBI:42085 1 0 1 1 (7R,8S)-7,8-diammoniononanoate (7R,8S)-7,8-diaminononanoic acid
CHEBI:15243 CHEBI:26984 0 0 0 0 threonate threonic acid
CHEBI:15885 CHEBI:32819 0 -1 1 1 L-2-amino-4-chloropent-4-enoic acid L-2-amino-4-chloropent-4-enoate
CHEBI:166697 CHEBI:142861 0 -1 1 1 Sulfated Dihydromenaquinone-9 omega-sulfo-beta-dihydromenaquinone-9
CHEBI:16705 CHEBI:30938 0 -1 1 1 6-aminopenicillanic acid 6-aminopenicillanate
CHEBI:16849 CHEBI:20937 0 0 0 0 D-fructuronate D-fructuronic acid
CHEBI:169944 CHEBI:75970 -1 -3 2 1 kaempferol 7-O-beta-D-glucoside(1-) 2'-phospho-cyclic ADP-ribose(3-)
CHEBI:172403 CHEBI:84846 0 0 0 0 1,2-dilinoleoyl-sn-glycero-3-phosphoethanolamine zwitterion 1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
CHEBI:178058 CHEBI:178083 0 0 0 0 alpha-ketoglutarate-13C4 alpha-ketoglutaric acid-13C4
CHEBI:183796 CHEBI:183797 2 0 2 1 (4-ammoniobutyl)(3-oxopropyl)azanium 3-[(4-aminobutyl)amino]propanal
CHEBI:189077 CHEBI:189059 0 -5 5 1 (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA(5-)
CHEBI:189545 CHEBI:189532 2 0 2 1 ICR 340(2+) ICR 340 (free base)
CHEBI:191173 CHEBI:190702 0 -2 2 1 N-acetyl-L-seryl-L-aspartic acid N-acetyl-L-seryl-L-aspartate(2-)
CHEBI:192077 CHEBI:134261 0 0 0 0 N-methyl-aminoisobutyrate zwitterion alpha-(methylamino)isobutyric acid
CHEBI:196947 CHEBI:196977 0 -1 1 1 8-undecenoic acid 8-undecenoate
CHEBI:20909 CHEBI:20910 0 0 0 0 D-arabinarate(1-) D-arabinaric acid
CHEBI:21048 CHEBI:21049 0 0 0 0 D-mannarate(1-) D-mannaric acid
CHEBI:21225 CHEBI:21226 0 0 0 0 L-arabinarate(1-) L-arabinaric acid
CHEBI:21358 CHEBI:21359 0 0 0 0 L-mannarate(1-) L-mannaric acid
CHEBI:24112 CHEBI:24113 0 0 0 0 fructuronate fructuronic acid
CHEBI:24115 CHEBI:24116 0 0 0 0 fuconate fuconic acid
CHEBI:24297 CHEBI:24298 0 0 0 0 glucuronate glucuronic acid
CHEBI:24464 CHEBI:33816 0 0 0 0 guluronic acid guluronate
CHEBI:25482 CHEBI:25483 0 0 0 0 naphthoate naphthoic acid
CHEBI:26544 CHEBI:21376 0 0 0 0 rhamnonate rhamnonic acid
CHEBI:26986 CHEBI:32833 0 0 0 0 threonine threoninium
CHEBI:27345 CHEBI:33828 0 0 0 0 xylonate xylonic acid
CHEBI:28394 CHEBI:17479 0 -2 2 1 enol-oxaloacetic acid enol-oxaloacetate
CHEBI:28699 CHEBI:79081 0 -3 3 1 cyclic 2,3-bisphospho-D-glyceric acid cyclic 2,3-bisphospho-D-glycerate(3-)
CHEBI:29003 CHEBI:30936 0 -2 2 1 L-citramalic acid L-citramalate(2-)
CHEBI:30830 CHEBI:16724 0 -1 1 1 4-hydroxybutyric acid 4-hydroxybutyrate
CHEBI:30913 CHEBI:30633 0 -1 1 1 L-pipecolic acid L-pipecolate
CHEBI:32832 CHEBI:26986 0 0 0 0 threoninate threonine
CHEBI:33523 CHEBI:29286 0 0 0 0 peroxysulfate(1-) peroxysulfuric acid
CHEBI:33531 CHEBI:24157 0 0 0 0 galactosaminate galactosaminic acid
CHEBI:33541 CHEBI:33540 0 0 0 0 thiosulfate(1-) thiosulfuric acid
CHEBI:33801 CHEBI:16002 0 0 0 0 D-glucarate(1-) D-glucaric acid
CHEBI:33820 CHEBI:24769 0 0 0 0 iduronate iduronic acid
CHEBI:33821 CHEBI:25176 0 0 0 0 mannuronate mannuronic acid
CHEBI:33986 CHEBI:28118 0 0 0 0 muramate muramic acid
CHEBI:35383 CHEBI:22285 0 0 0 0 allarate(1-) allaric acid
CHEBI:35384 CHEBI:24765 0 0 0 0 idarate(1-) idaric acid
CHEBI:35385 CHEBI:35384 0 0 0 0 idarate(2-) idarate(1-)
CHEBI:35386 CHEBI:21041 0 0 0 0 D-idarate(1-) D-idaric acid
CHEBI:35387 CHEBI:21333 0 0 0 0 L-idarate(1-) L-idaric acid
CHEBI:35389 CHEBI:26847 0 0 0 0 altrarate(1-) altraric acid
CHEBI:35392 CHEBI:17301 0 0 0 0 glucarate(1-) glucaric acid
CHEBI:35944 CHEBI:35926 0 0 0 0 thiosulfite(1-) sulfurothious S-acid
CHEBI:36458 CHEBI:36459 0 0 0 0 homocitrate(2-) homocitrate(1-)
CHEBI:36459 CHEBI:17852 0 0 0 0 homocitrate(1-) homocitric acid
CHEBI:36461 CHEBI:15670 0 0 0 0 (E)-glutaconate(1-) (E)-glutaconic acid
CHEBI:36462 CHEBI:24309 0 0 0 0 glutaconate(1-) glutaconic acid
CHEBI:37539 CHEBI:35388 0 0 0 0 mannarate(2-) mannarate(1-)
CHEBI:37540 CHEBI:35393 0 0 0 0 arabinarate(2-) arabinarate(1-)
CHEBI:37545 CHEBI:35389 0 0 0 0 altrarate(2-) altrarate(1-)
CHEBI:38427 CHEBI:31069 0 0 0 0 2,3,5-trichloro-cis,cis-muconate(1-) 2,3,5-trichloro-cis,cis-muconic acid
CHEBI:38596 CHEBI:14973 0 0 0 0 pyrazolide pyrazole
CHEBI:38708 CHEBI:38705 0 0 0 0 thiomalate(1-) thiomalic acid
CHEBI:38710 CHEBI:38708 0 0 0 0 thiomalate(2-) thiomalate(1-)
CHEBI:38793 CHEBI:38794 0 0 0 0 pteroate pteroic acid
CHEBI:39056 CHEBI:39053 0 -1 1 1 nitrilotriacetate(2-) nitrilotriacetate(1-)
CHEBI:41582 CHEBI:18703 0 -1 1 1 D-pipecolic acid D-pipecolate
CHEBI:41983 CHEBI:47898 1 0 1 1 4'-epidoxorubicinium 4'-epidoxorubicin
CHEBI:42037 CHEBI:47897 1 0 1 1 4'-deoxy-4'-iododoxorubicinium 4'-deoxy-4'-iododoxorubicin
CHEBI:46841 CHEBI:44737 0 0 0 0 lutidinate(1-) lutidinic acid
CHEBI:46862 CHEBI:46860 0 0 0 0 cinchomeronate(1-) cinchomeronic acid
CHEBI:46870 CHEBI:46865 0 0 0 0 isocinchomeronate(1-) isocinchomeronic acid
CHEBI:58193 CHEBI:17559 1 0 1 1 3alpha(S)-strictosidinium(1+) 3alpha(S)-strictosidine
CHEBI:58644 CHEBI:32818 1 0 1 1 p-coumaroylagmatine(1+) p-coumaroylagmatine
CHEBI:59233 CHEBI:87709 0 -1 1 1 methoxy mycolic acid methoxy mycolate
CHEBI:60431 CHEBI:75137 0 -2 2 1 2,2'-dilysocardiolipin 2,2'-dilysocardiolipin(2-)
CHEBI:61575 CHEBI:78607 0 -1 1 1 alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)
CHEBI:63061 CHEBI:60981 0 -2 2 1 UDP-rhamnose UDP-rhamnose(2-)
CHEBI:63968 CHEBI:63971 2 0 2 1 N(6)-acetimidoyl-L-lysinium(2+) N(6)-acetimidoyl-L-lysine
CHEBI:63987 CHEBI:63988 1 0 1 1 N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol
CHEBI:64003 CHEBI:64004 1 0 1 1 N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol
CHEBI:64364 CHEBI:10650 1 0 1 1 sumatriptan(1+) sumatriptan
CHEBI:64687 CHEBI:64675 0 -1 1 1 2,6-dioxo-6-phenylhexa-3-enoic acid 2,6-dioxo-6-phenylhexa-3-enoate(1-)
CHEBI:64918 CHEBI:64884 0 -1 1 1 C20 phytosphingosine 1-phosphate C20 phytosphingosine 1-phosphate(1-)
CHEBI:67213 CHEBI:67223 3 0 3 1 2'-deamino-2'-hydroxyneamine(3+) 2'-deamino-2'-hydroxyneamine
CHEBI:67214 CHEBI:67225 2 0 2 1 2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+) 2'-deamino-2'-hydroxy-6'-dehydroparomamine
CHEBI:71290 CHEBI:71294 0 -4 4 1 3-hydroxy-3-phenylpropionyl-CoA 3-hydroxy-3-phenylpropionyl-CoA(4-)
CHEBI:72567 CHEBI:6438 1 0 1 1 levobunolol(1+) levobunolol
CHEBI:72756 CHEBI:72797 3 0 3 1 kanamycin X(3+) kanamycin X
CHEBI:72945 CHEBI:73078 3 0 3 1 3''-deamino-3''-hydroxykanamycin C(3+) 3''-deamino-3''-hydroxykanamycin C
CHEBI:72946 CHEBI:72992 2 0 2 1 3''-deamino-3''-hydroxykanamycin X(2+) 3''-deamino-3''-hydroxykanamycin X
CHEBI:72947 CHEBI:73079 3 0 3 1 kanamycin D(3+) kanamycin D
CHEBI:73792 CHEBI:74938 0 -2 2 1 1-arachidonoyl-sn-glycerol 3-phosphate 1-arachidonoyl-sn-glycerol 3-phosphate(2-)
CHEBI:74455 CHEBI:74679 0 0 0 0 5-methylaminomethyl-2-thiouridine 5'-monophosphate zwitterion residue 5-methylaminomethyl-2-thiouridine 5'-monophosphate residue
CHEBI:74674 CHEBI:74445 0 -1 1 1 2'-O-methylguanosine 5'-monophosphate residue 2'-O-methylguanosine 5'-monophosphate(1-) residue
CHEBI:75275 CHEBI:75274 0 -1 1 1 tetradecyl sulfonic acid tetradecyl sulfate
CHEBI:75297 CHEBI:31057 1 0 1 1 13-deoxydaunorubicin(1+) 13-deoxydaunorubicin
CHEBI:76278 CHEBI:16299 1 0 1 1 dehydrocoformycin(1+) dehydrocoformycin
CHEBI:76819 CHEBI:15906 1 0 1 1 demethylmacrocin(1+) demethylmacrocin
CHEBI:76930 CHEBI:76610 0 -1 1 1 omega-hydroxytetracosanoic acid omega-hydroxytetracosanoate
CHEBI:77525 CHEBI:82836 0 0 0 0 (17Z)-hexacosenoic acid (9Z)-hexacosenoic acid
CHEBI:77932 CHEBI:27902 0 0 0 0 tetracycline zwitterion tetracycline
CHEBI:78176 CHEBI:77547 0 -4 4 1 undecanoyl-CoA undecanoyl-CoA(4-)
CHEBI:79028 CHEBI:140804 0 -1 1 1 icas#9 icas#9(1-)
CHEBI:82745 CHEBI:78680 0 -4 4 1 (9Z,12Z)-tetradecadienoyl-CoA (9Z,12Z)-tetradecadienoyl-CoA(4-)
CHEBI:82770 CHEBI:83547 4 0 4 1 N(4)-aminopropylspermidine(4+) N(4)-aminopropylspermidine
CHEBI:82771 CHEBI:83553 5 1 4 1 N(4)-bis(aminopropyl)spermidine(5+) N(4)-bis(aminopropyl)spermidine(1+)
CHEBI:82772 CHEBI:83554 5 0 5 1 N(4)-aminopropylspermine(5+) N(4)-aminopropylspermine
CHEBI:83175 CHEBI:20386 1 0 1 1 4-hydroxysphing-8-enine(1+) 4-hydroxy-8-sphingenine
CHEBI:83675 CHEBI:84460 -1 -1 0 0 10-PAHSA(1-) 10-PAHSA
CHEBI:85829 CHEBI:85830 0 0 0 0 CDP-1-stearoyl-2-arachidonoyl-sn-glycerol CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol
CHEBI:86011 CHEBI:85720 0 -2 2 1 oxetanocin A 4-(dihydrogen phosphate) oxetanocin A 4-phosphate(2-)
CHEBI:86083 CHEBI:86085 1 0 1 1 (Z)-p-coumaroylagmatine(1+) (Z)-p-coumaroylagmatine
CHEBI:86279 CHEBI:85971 0 -2 2 1 D-arabinofuranose 5-phosphate D-arabinofuranose 5-phosphate(2-)
CHEBI:86380 CHEBI:599440 1 0 1 1 amorolfine(1+) amorolfine
CHEBI:87475 CHEBI:87474 0 -4 4 1 (R)-2-hydroxybutanoyl-CoA (R)-2-hydroxybutanoyl-CoA(4-)
CHEBI:90702 CHEBI:90704 0 -1 1 1 carboxy-PTIO carboxylato-PTIO
amalik01 commented 1 month ago

Thanks @cmungall I have now fixed the above entries. We will try and build some checks/validations into the new curator/submissions tool that we are developing to prevent this from happening again.