SimPheny ID abbreviation new since iJR904 officialName formula charge casNumber KEGG cmpd ID notes # # Patch file for FBA_model-1-12-06-compounds. All of these are found # by loading the translated OWL model, seeing what the complaint is, # reviewing the entries, and deciding what's wrong with the source # data. Format is pairs of line. First is the original, second is the # patched version. If you want to see an example, remove a pair of lines # and run (ijr904-to-absowl) then (owl-load-ijr904) # # Repair CAS. 4254-14-2 => 4254-15-3 # 1889 12ppd-S No "(S)-Propane-1,2-diol" C3H8O2 0 4254-14-2 C02917 KEGG - C02917 SMP CHS 1889 12ppd-S No "(S)-Propane-1,2-diol" C3H8O2 0 4254-15-3 C02917 KEGG - C02917 SMP CHS # # A repeating theme, there are a bunch of these - looks like an excel lossage "8/6/7783" isn't a cas number # 4250 3hddecACP Yes (R)-3-Hydroxydodecanoyl-[acyl-carrier protein] C23H43N2O9PRS -1 8/6/7783 C05757 KEGG - C05757 AMF 4250 3hddecACP Yes (R)-3-Hydroxydodecanoyl-[acyl-carrier protein] C23H43N2O9PRS -1 C05757 C05757 KEGG - C05757 AMF 11011 3hhexACP Yes (R)-3-Hydroxyhexanoyl-[acyl-carrier protein] C17H31N2O9PRS -1 8/6/7783 C05747 KEGG - C05747 AMF 11011 3hhexACP Yes (R)-3-Hydroxyhexanoyl-[acyl-carrier protein] C17H31N2O9PRS -1 C05747 KEGG - C05747 AMF 4249 3oddecACP Yes 3-Oxododecanoyl-[acyl-carrier protein] C23H41N2O9PRS -1 8/6/7783 C05756 KEGG - C05756 AMF 4249 3oddecACP Yes 3-Oxododecanoyl-[acyl-carrier protein] C23H41N2O9PRS -1 C05756 C05756 KEGG - C05756 AMF 4247 3odecACP Yes 3-Oxodecanoyl-[acyl-carrier protein] C21H37N2O9PRS -1 8/6/7783 C05753 KEGG - C05753 AMF 4247 3odecACP Yes 3-Oxodecanoyl-[acyl-carrier protein] C21H37N2O9PRS -1 C05753 C05753 KEGG - C05753 AMF 4242 3ohexACP Yes 3-Oxohexanoyl-[acyl-carrier protein] C17H29N2O9PRS -1 8/6/7783 C05746 KEGG - C05746 AMF 4242 3ohexACP Yes 3-Oxohexanoyl-[acyl-carrier protein] C17H29N2O9PRS -1 C05746 C05746 KEGG - C05746 AMF 10993 3omrsACP Yes 3-Oxotetradecanoyl-[acyl-carrier protein] C25H45N2O9PRS -1 8/6/7783 C05759 KEGG - C05759 AMF 10993 3omrsACP Yes 3-Oxotetradecanoyl-[acyl-carrier protein] C25H45N2O9PRS -1 C05759 C05759 KEGG - C05759 AMF 4245 3ooctACP Yes 3-Oxooctanoyl-[acyl-carrier protein] C19H33N2O9PRS -1 8/6/7783 C05750 KEGG - C05750 AMF 4245 3ooctACP Yes 3-Oxooctanoyl-[acyl-carrier protein] C19H33N2O9PRS -1 C05750 C05750 KEGG - C05750 AM 4254 3opalmACP Yes 3-Oxohexadecanoyl-[acyl-carrier protein] C27H49N2O9PRS -1 8/6/7783 C05762 KEGG - C05762 AMF 4254 3opalmACP Yes 3-Oxohexadecanoyl-[acyl-carrier protein] C27H49N2O9PRS -1 C05762 C05762 KEGG - C05762 AMF 4241 butACP Yes Butyryl-ACP (n-C4:0ACP) C15H27N2O8PRS -1 8/6/7783 C05745 KEGG - C05745 AMF 4241 butACP Yes Butyryl-ACP (n-C4:0ACP) C15H27N2O8PRS -1 C05745 KEGG - C05745 AMF 4235 gtspmd No Glutathionylspermidine C17H36N6O5S 2 8/6/7783 C05730 KEGG - C05730 Neutral-C17H34N6O5S JLR Checked N-groups JLR 4235 gtspmd No Glutathionylspermidine C17H36N6O5S 2 C05730 KEGG - C05730 Neutral-C17H34N6O5S JLR Checked N-groups JLR 4244 hexACP Yes Hexanoyl-ACP (n-C6:0ACP) C17H31N2O8PRS -1 8/6/7783 C05749 KEGG - C05749 AMF 4244 hexACP Yes Hexanoyl-ACP (n-C6:0ACP) C17H31N2O8PRS -1 C05749 KEGG - C05749 AMF 4251 tddec2eACP Yes trans-Dodec-2-enoyl-[acyl-carrier protein] C23H41N2O8PRS -1 8/6/7783 C05758 KEGG - C05758 AMF 4251 tddec2eACP Yes trans-Dodec-2-enoyl-[acyl-carrier protein] C23H41N2O8PRS -1 C05758 C05758 KEGG - C05758 AMF 4248 tdec2eACP Yes trans-Dec-2-enoyl-[acyl-carrier protein] C21H37N2O8PRS -1 8/6/7783 C05754 KEGG - C05754 AMF 4248 tdec2eACP Yes trans-Dec-2-enoyl-[acyl-carrier protein] C21H37N2O8PRS -1 C05754 KEGG - C05754 AMF 4243 thex2eACP Yes trans-Hex-2-enoyl-[acyl-carrier protein] C17H29N2O8PRS -1 8/6/7783 C05748 KEGG - C05748 AMF 4243 thex2eACP Yes trans-Hex-2-enoyl-[acyl-carrier protein] C17H29N2O8PRS -1 C05748 C05748 KEGG - C05748 AMF 4252 tmrs2eACP Yes trans-Tetradec-2-enoyl-[acyl-carrier protein] C25H45N2O8PRS -1 8/6/7783 C05760 KEGG - C05760 AMF 4252 tmrs2eACP Yes trans-Tetradec-2-enoyl-[acyl-carrier protein] C25H45N2O8PRS -1 C05760 KEGG - C05760 AMF 11005 toct2eACP Yes trans-Oct-2-enoyl-[acyl-carrier protein] C19H33N2O8PRS -1 8/6/7783 C05751 KEGG - C05751 AMF 11005 toct2eACP Yes trans-Oct-2-enoyl-[acyl-carrier protein] C19H33N2O8PRS -1 C05751 C05751 KEGG - C05751 AMF 4255 tpalm2eACP Yes trans-Hexadec-2-enoyl-[acyl-carrier protein] C27H49N2O8PRS -1 8/6/7783 C05763 KEGG - C05763 AMF 4255 tpalm2eACP Yes trans-Hexadec-2-enoyl-[acyl-carrier protein] C27H49N2O8PRS -1 C05763 C05763 KEGG - C05763 AMF # # Wrong CAS. remove. # 2240 fuc1p-L No L-Fucose 1-phosphate C6H11O8P -2 526-31-8 C02985 KEGG - C02985 Neutral-C6H13O8P JLR 2240 fuc1p-L No L-Fucose 1-phosphate C6H11O8P -2 C02985 KEGG - C02985 Neutral-C6H13O8P JLR # # Fix CAS # 467 nadh No Nicotinamide adenine dinucleotide - reduced C21H27N7O14P2 -2 53-84-9 C00004 "KEGG - C00004 Neutral MF = C21H29N7O14P2 SMP CHS Checked N-groups, agrees with ACD software, NCD, JLR" 467 nadh No Nicotinamide adenine dinucleotide - reduced C21H27N7O14P2 -2 58-68-4 C00004 "KEGG - C00004 Neutral MF = C21H29N7O14P2 SMP CHS Checked N-groups, agrees with ACD software, NCD, JLR" # # Wrong CAS. Remove. # 880 ru5p-L No L-Ribulose 5-phosphate C5H9O8P -2 4151-19-3 C01101 KEGG - C01101 Neutral MF = C5H11O8P SMP 880 ru5p-L No L-Ribulose 5-phosphate C5H9O8P -2 C01101 KEGG - C01101 Neutral MF = C5H11O8P SMP # # http://ctd.mdibl.org/voc.go?voc=chem&termUI=N(2)-succinylglutamate wrong cas # 4396 sucglu No N2-Succinyl-L-glutamate C9H10NO7 -3 2009-64-5 C05931 KEGG - C05931 Neutral: C9H13NO7 JLR Checked N-groups JLR 4396 sucglu No N2-Succinyl-L-glutamate C9H10NO7 -3 33981-72-5 C05931 KEGG - C05931 Neutral: C9H13NO7 JLR Checked N-groups JLR # # wrong cas. cas for http://www.genome.jp/dbget-bin/www_bget?compound+C05926 # 10684 sucgsa No N2-Succinyl-L-glutamate 5-semialdehyde C9H11NO6 -2 2009-64-5 C05932 KEGG - C05932 Neutral: C9H13NO6 JLR Checked N-groups JLR 10684 sucgsa No N2-Succinyl-L-glutamate 5-semialdehyde C9H11NO6 -2 C05932 KEGG - C05932 Neutral: C9H13NO6 JLR Checked N-groups JLR # # Cas for this is sodium's # 1028 xdp Yes XDP C10H11N4O12P2 -3 7440-23-5 C01337 KEGG - C01337 AMF 1028 xdp Yes XDP C10H11N4O12P2 -3 C01337 KEGG - C01337 AMF # # http://www.jtbaker.com/msds/englishhtml/s0386.htm SALICYLALDEHYDE has this cas: 90-02-8 C6H4OHCHO. Remove from these 4 below # 4636 uacmamu No UDP-N-acetyl-D-mannosaminouronate C17H22N3O18P2 -3 90-02-8 C06240 KEGG - C06240 Neutral-C17H25N3O18P2 JLR Checked N-groups JLR 4636 uacmamu No UDP-N-acetyl-D-mannosaminouronate C17H22N3O18P2 -3 C06240 KEGG - C06240 Neutral-C17H25N3O18P2 JLR Checked N-groups JLR 4627 fe3dcit Yes Fe(III)dicitrate C12H10FeO14 -3 90-02-8 C06229 KEGG - C06229 AMF- not sure if any h complexed with iron or carboxyls 4627 fe3dcit Yes Fe(III)dicitrate C12H10FeO14 -3 C06229 KEGG - C06229 AMF- not sure if any h complexed with iron or carboxyls 9616 fecrm Yes Ferrichrome C27H42FeN9O12 0 90-02-8 C06228 KEGG - C06228 AMF CHEMID (015630645) 9616 fecrm Yes Ferrichrome C27H42FeN9O12 0 C06228 KEGG - C06228 AMF CHEMID (015630645) 4628 feenter Yes Fe-enterobactin C30H27FeN3O15 3 90-02-8 C06230 KEGG - C06230 4628 feenter Yes Fe-enterobactin C30H27FeN3O15 3 C06230 KEGG - C06230 # # competition for cas 157296-99-6. and the winner is... N-Acetyl-D-mannosamine 6-phosphate # 3064 dtdp4addg No "dTDP-4-amino-4,6-dideoxy-D-glucose" C16H26N3O14P2 -1 157296-99-6 C04268 KEGG - C04268 Neutral-C16H25N3O14P2 JLR Checked N-groups JLR 3064 dtdp4addg No "dTDP-4-amino-4,6-dideoxy-D-glucose" C16H26N3O14P2 -1 C04268 KEGG - C04268 Neutral-C16H25N3O14P2 JLR Checked N-groups JLR # # competition for cas 9014-63-5 and the winner is.... Xylan. Neither. Chemfinder doesn't have a cas for either one # 1697 23camp Yes "2',3'-Cyclic AMP" C10H11N5O6P -1 9014-63-5 C02353 KEGG - C02353 AMF 1697 23camp Yes "2',3'-Cyclic AMP" C10H11N5O6P -1 C02353 KEGG - C02353 AMF 1699 23cump Yes "2',3'-Cyclic UMP" C9H10N2O8P -1 9014-63-5 C02355 KEGG - C02355 AMF 1699 23cump Yes "2',3'-Cyclic UMP" C9H10N2O8P -1 C02355 KEGG - C02355 AMF # # competition for cas 7625-23-2. Looks like they are all losers. Kegg C06478 lays claim 3,6-Anhydro-D-glucopyranose # 15987 trnasecys Yes tRNA(SeCys) R 0 7625-23-2 0 15987 trnasecys Yes tRNA(SeCys) R 0 0 5421 tyrp Yes Phosphotyrosine C9H10NO6P -2 7625-23-2 C06501 KEGG - C06501 5421 tyrp Yes Phosphotyrosine C9H10NO6P -2 C06501 KEGG - C06501 5428 adocbi No Adenosyl cobinamide C58H84CoN16O11 1 7625-23-2 C06508 KEGG - C06508 (removed 3 H's from the ring) JLR before charge was +3 (no charge on Co was taken into account). New charge from assuming Co with 6 ligands has a +3 charge--5=+2 or 4=+1) JLR ADD H and a +1 charge for N in ring JLR 8/2004 Redone old values were C58H85CoN16O11 with +6 charge (by JLR) 5428 adocbi No Adenosyl cobinamide C58H84CoN16O11 1 C06508 KEGG - C06508 (removed 3 H's from the ring) JLR before charge was +3 (no charge on Co was taken into account). New charge from assuming Co with 6 ligands has a +3 charge--5=+2 or 4=+1) JLR ADD H and a +1 charge for N in ring JLR 8/2004 Redone old values were C58H85CoN16O11 with +6 charge (by JLR) 4772 adocbip No Adenosyl cobinamide phosphate C58H83CoN16O14P -1 7625-23-2 C06509 KEGG - C06509 Kegg shows C58H88CoN16O14P (removed 3 H's from the ring and 2 from the phosphate group) JLR before charge was +1 (no charge on Co was taken into account). New charge from assuming Co with 6 ligands has a +3 charge--5=+2 or 4=+1) JLR ADD H and a +1 charge for N in ring JLR 8/2004 REDONE old values were C58H84CoN16O14P charge +4 (by JLR) 4772 adocbip No Adenosyl cobinamide phosphate C58H83CoN16O14P -1 C06509 KEGG - C06509 Kegg shows C58H88CoN16O14P (removed 3 H's from the ring and 2 from the phosphate group) JLR before charge was +1 (no charge on Co was taken into account). New charge from assuming Co with 6 ligands has a +3 charge--5=+2 or 4=+1) JLR ADD H and a +1 charge for N in ring JLR 8/2004 REDONE old values were C58H84CoN16O14P charge +4 (by JLR) 11002 agdpcbi No Adenosine-GDP-cobinamide C68H95CoN21O21P2 -1 7625-23-2 C06510 KEGG - C06510 Kegg shows C68H100CoN21O21P2 (removed 3 H's from ring and 2 from phosphate groups) JLR before charge was +1 (no charge on Co was taken into account). New charge from assuming Co with 6 ligands has a +3 charge--5=+2 or 4=+1) JLR ADD H and a +1 charge for N in ring JLR 8/2004 REDONE old values were C68H96CoN21O21P2 charge +4 (by JLR) 11002 agdpcbi No Adenosine-GDP-cobinamide C68H95CoN21O21P2 -1 C06510 KEGG - C06510 Kegg shows C68H100CoN21O21P2 (removed 3 H's from ring and 2 from phosphate groups) JLR before charge was +1 (no charge on Co was taken into account). New charge from assuming Co with 6 ligands has a +3 charge--5=+2 or 4=+1) JLR ADD H and a +1 charge for N in ring JLR 8/2004 REDONE old values were C68H96CoN21O21P2 charge +4 (by JLR) # # competition for cas 145-14-2. Both lose. No cas for either in chemfinder # 3087 34dhpac Yes "3,4-Dihydroxyphenylacetaldehyde" C8H8O3 0 145-14-2 C04043 KEGG - C04043 SAB 3087 34dhpac Yes "3,4-Dihydroxyphenylacetaldehyde" C8H8O3 0 3088 dhpppn No "3-(2,3-Dihydroxyphenyl)propanoate" C9H9O4 -1 145-14-2 C04044 KEGG - C04044 Neutral-C9H10O4 JLR 3088 dhpppn No "3-(2,3-Dihydroxyphenyl)propanoate" C9H9O4 -1 C04044 KEGG - C04044 Neutral-C9H10O4 JLR # # competition for cas 583-08-4 Really C05380 Nicotinurate C8H8N2O3. All lose. # 4195 23doguln No "2,3-Dioxo-L-gulonate" C6H7O7 -1 583-08-4 C05409 KEGG - C05409 Neutral-C6H8O7 JLR 4195 23doguln No "2,3-Dioxo-L-gulonate" C6H7O7 -1 C05409 KEGG - C05409 Neutral-C6H8O7 JLR 3889 gdpofuc No GDP-4-oxo-L-fucose C16H21N5O15P2 -2 583-08-4 C05389 KEGG - C05389 Neutral: C16H23N5O15P2 JLR Checked N-Groups JLR 3889 gdpofuc No GDP-4-oxo-L-fucose C16H21N5O15P2 -2 C05389 KEGG - C05389 Neutral: C16H23N5O15P2 JLR Checked N-Groups JLR 3887 glcur1p Yes D-Glucuronate 1-phosphate C6H8O10P -3 583-08-4 C05385 KEGG - C05385 NCD 3887 glcur1p Yes D-Glucuronate 1-phosphate C6H8O10P -3 C05385 KEGG - C05385 NCD # # D-Glutamate gets it's own cas. Leave L-Glutamate's alone. # 273 glu-D No D-Glutamate C5H8NO4 -1 56-86-0 C00217 KEGG - C00217 Neutral MF = C5H9NO4 SMP CHS Changed according to Genomatica JLR 273 glu-D No D-Glutamate C5H8NO4 -1 6893-26-1 C00217 KEGG - C00217 Neutral MF = C5H9NO4 SMP CHS Changed according to Genomatica JLR # # competition for cas 692-29-5. Succinic semialdehyde wins. # 286 10fthf No 10-Formyltetrahydrofolate C20H21N7O7 -2 692-29-5 C00234 "KEGG - C00234 Neutral MF = C20H23N7O7 SMP CHS checked N groups - NCD Checked N-groups, added +1 charge and proton based on ACD software, NCD, JLR Pipeline Pilot indicates this N is not charged JLR" 286 10fthf No 10-Formyltetrahydrofolate C20H21N7O7 -2 C00234 "KEGG - C00234 Neutral MF = C20H23N7O7 SMP CHS checked N groups - NCD Checked N-groups, added +1 charge and proton based on ACD software, NCD, JLR Pipeline Pilot indicates this N is not charged JLR" # # competition for cas 66701-25-5. Neither wins. It is E-64 C15H29N5O. Fix them. Ammonium has one. Ditp doesn't # 1033 ditp Yes dITP C10H11N4O13P3 -4 66701-25-5 C01345 KEGG - C01345 Neutral MF = C10H15N4O13P3 SMP CHS 1033 ditp Yes dITP C10H11N4O13P3 -4 C01345 KEGG - C01345 Neutral MF = C10H15N4O13P3 SMP CHS 476 nh4 No Ammonium H4N 1 66701-25-5 C01342 KEGG - C01342 Charged Compound Diiferentiate Ammonia from Ammonium SMP CHS Checked N-groups JLR 476 nh4 No Ammonium H4N 1 14798-03-9 C01342 KEGG - C01342 Charged Compound Diiferentiate Ammonia from Ammonium SMP CHS Checked N-groups JLR # # competition for 598-35-6. L-Lactaldehyde wins. # 4466 lipa No KDO(2)-lipid (A) C110H196N2O39P2 -6 598-35-6 C06026 KEGG - C06026 NH page 1043 JLR 4466 lipa No KDO(2)-lipid (A) C110H196N2O39P2 -6 C06026 KEGG - C06026 NH page 1043 JLR # none of these should have cas 52-52-8 which is Cycloleucine C6H11NO2 26357 2ddecg3p Yes 2-dodecanoyl-sn-glycerol 3-phosphate C15H29O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26357 2ddecg3p Yes 2-dodecanoyl-sn-glycerol 3-phosphate C15H29O7P1 -2 C03974 KEGG - C03974 AMF 26362 2hdec9eg3p Yes 2-hexadec-9-enoyl-sn-glycerol 3-phosphate C19H35O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26362 2hdec9eg3p Yes 2-hexadec-9-enoyl-sn-glycerol 3-phosphate C19H35O7P1 -2 C03974 KEGG - C03974 AMF 26359 2hdecg3p Yes 2-hexadecanoyl-sn-glycerol 3-phosphate C19H37O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26359 2hdecg3p Yes 2-hexadecanoyl-sn-glycerol 3-phosphate C19H37O7P1 -2 C03974 KEGG - C03974 AMF 26363 2odec11eg3p Yes 2-octadec-11-enoyl-sn-glycerol 3-phosphate C21H39O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26363 2odec11eg3p Yes 2-octadec-11-enoyl-sn-glycerol 3-phosphate C21H39O7P1 -2 C03974 KEGG - C03974 AMF 26360 2odecg3p Yes 2-octadecanoyl-sn-glycerol 3-phosphate C21H41O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26360 2odecg3p Yes 2-octadecanoyl-sn-glycerol 3-phosphate C21H41O7P1 -2 C03974 KEGG - C03974 AMF 26361 2tdec7eg3p Yes 2-tetradec-7-enoyl-sn-glycerol 3-phosphate C17H31O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26361 2tdec7eg3p Yes 2-tetradec-7-enoyl-sn-glycerol 3-phosphate C17H31O7P1 -2 C03974 KEGG - C03974 AMF 26358 2tdecg3p Yes 2-tetradecanoyl-sn-glycerol 3-phosphate C17H33O7P1 -2 52-52-8 C03974 KEGG - C03974 AMF 26358 2tdecg3p Yes 2-tetradecanoyl-sn-glycerol 3-phosphate C17H33O7P1 -2 C03974 KEGG - C03974 AMF 3035 thdp No "2,3,4,5-Tetrahydrodipicolinate" C7H7NO4 -2 52-52-8 C03972 KEGG - C03972 Neutral MF = C7H9NO4 SMP CHS Checked N-groups JLR 3035 thdp No "2,3,4,5-Tetrahydrodipicolinate" C7H7NO4 -2 C03972 KEGG - C03972 Neutral MF = C7H9NO4 SMP CHS Checked N-groups JLR # competition for cas 6244-92-4. Only belongs to Dodecanoyl-CoA 26364 lpp Yes lipoprotein XC16H30O1 0 6244-92-4 C01834 KEGG - C01834 AMF lipoprotein that has been N-acylated 26364 lpp Yes lipoprotein XC16H30O1 0 C01834 KEGG - C01834 AMF lipoprotein that has been N-acylated 1283 alpp Yes applipoprotein X 0 6244-92-4 C01834 KEGG - C01834 AMF generic lipoprotein for acyl transfering 1283 alpp Yes applipoprotein X 0 C01834 KEGG - C01834 AMF generic lipoprotein for acyl transfering # competition for cas 16561-29-8. Turns out neither are correct. It is phorbol myristate acetate 3735 scsertrna Yes L-Selenocysteinyl-tRNA(Ser) C3H6NO2R 1 16561-29-8 C05173 KEGG - C05173 3735 scsertrna Yes L-Selenocysteinyl-tRNA(Ser) C3H6NO2R 1 C05173 KEGG - C05173 3734 selnp No Selenophosphate H2O3PSe -1 16561-29-8 C05172 KEGG - C05172 Neutral H3O3PSe JLR 3734 selnp No Selenophosphate H2O3PSe -1 C05172 KEGG - C05172 Neutral H3O3PSe JLR # competition for cas 121-69-7. It is N,N-Dimethylbenzenamine, so neither win. 2153 fldox Yes flavodoxin (oxidized) X 0 121-69-7 C02869 KEGG - C02869 2153 fldox Yes flavodoxin (oxidized) X 0 C02869 KEGG - C02869 2157 ppap No Propanoyl phosphate C3H5O5P -2 121-69-7 C02876 KEGG - C02876 Neutral: C3H7O5P JLR 2157 ppap No Propanoyl phosphate C3H5O5P -2 C02876 KEGG - C02876 Neutral: C3H7O5P JLR # competition for cas 358-71-4. dmpp wins 2062 fldrd Yes flavodoxin (reduced) XH2 0 358-71-4 C02745 KEGG - C02745 2062 fldrd Yes flavodoxin (reduced) XH2 0 C02745 KEGG - C02745 # malformed cas 9657 pac No Phenylacetic acid C8H7O2 -1 CAS: 103-82-2 C07086 Kegg C07086 Neutral-C8H8O2 JLR 9657 pac No Phenylacetic acid C8H7O2 -1 103-82-2 C07086 Kegg C07086 Neutral-C8H8O2 JLR # Two CAS ids. I'm going to go for 14215-68-0 899 acgal Yes N-Acetyl-D-galactosamine C8H15NO6 0 14215-68-0; 1811-31-0 C01132 KEGG - C01132 Neutral Compound SMP NCD 899 acgal Yes N-Acetyl-D-galactosamine C8H15NO6 0 14215-68-0 C01132 KEGG - C01132 Neutral Compound SMP NCD # CAS 94-62-2 is apparently Piperine 1-Piperoylpiperidine C17H19NO3. None of these are that. 26135 pgp120 Yes "Phosphatidylglycerophosphate (didodecanoyl, n-C12:0)" C30H57O13P2 -3 94-62-2 C03892 KEGG - C03892 AMF 26135 pgp120 Yes "Phosphatidylglycerophosphate (didodecanoyl, n-C12:0)" C30H57O13P2 -3 C03892 KEGG - C03892 AMF 2979 pgp140 Yes "Phosphatidylglycerophosphate (ditetradecanoyl, n-C14:0)" C34H65O13P2 -3 94-62-2 C03892 KEGG - C03892 AMF 2979 pgp140 Yes "Phosphatidylglycerophosphate (ditetradecanoyl, n-C14:0)" C34H65O13P2 -3 C03892 KEGG - C03892 AMF 26080 pgp141 Yes "Phosphatidylglycerophosphate (ditetradec-7-enoyl, n-C14:1)" C34H61O13P2 -3 94-62-2 C03892 KEGG - C03892 AMF 26080 pgp141 Yes "Phosphatidylglycerophosphate (ditetradec-7-enoyl, n-C14:1)" C34H61O13P2 -3 C03892 KEGG - C03892 AMF 26078 pgp160 Yes "Phosphatidylglycerophosphate (dihexadecanoyl, n-C16:0)" C38H73O13P2 -3 94-62-2 C03892 KEGG - C03892 AMF 26078 pgp160 Yes "Phosphatidylglycerophosphate (dihexadecanoyl, n-C16:0)" C38H73O13P2 -3 C03892 KEGG - C03892 AMF 26081 pgp161 Yes "Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1)" C38H69O13P2 -3 94-62-2 KEGG - C03892 AMF 26081 pgp161 Yes "Phosphatidylglycerophosphate (dihexadec-9-enoyl, n-C16:1)" C38H69O13P2 -3 KEGG - C03892 AMF 26079 pgp180 Yes "Phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0)" C42H81O13P2 -3 94-62-2 C03892 KEGG - C03892 AMF 26079 pgp180 Yes "Phosphatidylglycerophosphate (dioctadecanoyl, n-C18:0)" C42H81O13P2 -3 C03892 KEGG - C03892 AMF 26082 pgp181 Yes "Phosphatidylglycerophosphate (dioctadec-11-enoyl, n-C18:1)" C42H77O13P2 -3 94-62-2 C03892 KEGG - C03892 AMF 26082 pgp181 Yes "Phosphatidylglycerophosphate (dioctadec-11-enoyl, n-C18:1)" C42H77O13P2 -3 C03892 KEGG - C03892 AMF ## ## ## As a result of merging: ## ## # wrong cas. ecocyc wins this one. 4601 3gmp Yes 3'-GMP C10H12N5O8P -2 497-76-7 C06193 KEGG - C06193 AMF 4601 3gmp Yes 3'-GMP C10H12N5O8P -2 C06193 KEGG - C06193 AMF ## ## ## As a result of declaring sameas on the ones that have the same name ## ## wrong cas 163 crn No L-Carnitine C7H15NO3 0 44985-71-9 C00318 "KEGG - C00318 At neutral pH, this compound is neutral due to positive on nitrogen and negative charge on carboxyl ends. SMP Checked N-groups JLR" 163 crn No L-Carnitine C7H15NO3 0 541-15-1 C00318 "KEGG - C00318 At neutral pH, this compound is neutral due to positive on nitrogen and negative charge on carboxyl ends. SMP Checked N-groups JLR" ## ## ## As a result of adding same-by-names ## ## # 488-84-6 is D-Ribulose. I think leave this blank. Kegg says L-Ribulose is 2042-27-5 but chemfinder doesn't know about it 122 rbl-L No L-Ribulose C5H10O5 0 488-84-6 C00508 KEGG - C00508 Neutral Compound SMP CHS 122 rbl-L No L-Ribulose C5H10O5 0 C00508 KEGG - C00508 Neutral Compound SMP CHS # Cas 10457-99-5 is Dehydrocarnitine hydrochloride. Leave blank. Ecocyc says 2922-42-1 but chemfinder doesn't know about that 1199 3dhsk No 3-Dehydroshikimate C7H7O5 -1 10457-99-5 C02637 KEGG - C02637 Neutral MF = C7H8O5 SMP CHS 1199 3dhsk No 3-Dehydroshikimate C7H7O5 -1 C02637 KEGG - C02637 Neutral MF = C7H8O5 SMP CHS # cas 62-49-7 is 2-hydroxy-N,N,N-trimethyl-Ethanaminium. ecocyc seems correct with 123-41-1 1075 chol No Choline C5H14NO 1 62-49-7 C00114 KEGG - C00114 SMP Checked N-groups JLR 1075 chol No Choline C5H14NO 1 123-41-1 C00114 KEGG - C00114 SMP Checked N-groups JLR # 4289-98-9 is N-Formyl-L-methionine which doesn't look the same. Ecocyc has 4727-40-6 which chemfinder doesn't know about. leave blank here 2185 mmet Yes S-Methyl-L-methionine C6H14NO2S 1 4289-98-9 C03172 "KEGG - C03172 NCD changed to protonated form, added charge - NCD" 2185 mmet Yes S-Methyl-L-methionine C6H14NO2S 1 C03172 "KEGG - C03172 NCD changed to protonated form, added charge - NCD" # looks like the name is wrong 22119 eca4und Yes (enterobacterial common antigen)x3 undecaprenyl-diphosphate C151H234N12O67P2 -6 AMF 22119 eca4und Yes (enterobacterial common antigen)x4 undecaprenyl-diphosphate C151H234N12O67P2 -6 AMF # 20398-34-9 is adenosine 5'-diphosphate from equine muscle. Normalize to plain adp 471 adp No ADP C10H12N5O10P2 -3 20398-34-9 C00008 KEGG - C00008 Neutral MF = C10H15N5O10P2 SMP CHS 471 adp No ADP C10H12N5O10P2 -3 58-64-0 C00008 KEGG - C00008 Neutral MF = C10H15N5O10P2 SMP CHS # This one is a bit iffy. They are isomers. ecoyc shows the structure, and this matches it's CAS. Leave this one blank for now. 11376 cmp No CMP C9H12N3O8P -2 84-52-6 C00055 KEGG - C00055 Neutral MF = C9H14N3O8P SMP CHS 11376 cmp No CMP C9H12N3O8P -2 C00055 KEGG - C00055 Neutral MF = C9H14N3O8P SMP CHS # ecocyc cas 71-50-1 appears correct 319 ac No Acetate C2H3O2 -1 64-19-7 C00033 KEGG - C00033 Neutral MF = C2H4O2 SMP CHS 319 ac No Acetate C2H3O2 -1 71-50-1 C00033 KEGG - C00033 Neutral MF = C2H4O2 SMP CHS