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feruloyl-CoA

MNXM406 is deprecated and here replaced by MNXM1369394
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1369394 Image of MNXM1369394
referencechebi:14261
formulaC31H44N7O19P3S
global charge0
mol weight943.712
InChIKeyGBXZVJQQDAJGSO-HSJNEKGZSA-N
InChIInChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1
SMILESCOC1=C(O)C=CC(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)(O)O)=C1
MNX internals
InChI (mnx)InChI=1/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5?/t20-,24-,25-,26+,30-/m1/s1 Image of MNXM1369394
SMILES (mnx)[CH3:1][C:31]([CH3:2])([CH2:14][O:54][P:60]([OH:50])(=[O:51])[O:57][P:59]([OH:48])(=[O:49])[O:53][CH2:13][C@@H:20]1[C@@H:25]([O:56][P:58]([OH:45])([OH:46])=[O:47])[C@@H:24]([OH:42])[C@H:30]([N:38]2[CH:16]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:15][N:36]=[C:28]32)[O:55]1)[C@H:26]([C:29](=[N:34][CH2:9][CH2:8][C:21](=[N:33][CH2:10][CH2:11][S:61][C:22]([CH:7]=[CH:5][C:17]1=[CH:12][C:19]([O:52][CH3:3])=[C:18]([OH:39])[CH:6]=[CH:4]1)=[O:41])[OH:40])[OH:44])[OH:43]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:14261
chebi:14261
GBXZVJQQDAJGSO-HSJNEKGZSA-N 		feruloyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
4-hydroxy-3-methoxycinnamoyl-CoA
4-hydroxy-3-methoxycinnamoyl-coenzyme A
feruloyl-coenzyme A

bigg.metabolite:ferulcoa
biggM:ferulcoa
GBXZVJQQDAJGSO-HSJNEKGZSA-J 		Feruloyl-CoA

sabiork.compound:5074
sabiorkM:5074
GBXZVJQQDAJGSO-HSJNEKGZSA-N 		Feruloyl-CoA
trans-Feruloyl-CoA

lipidmaps:LMFA07050319
lipidmapsM:LMFA07050319
GBXZVJQQDAJGSO-HSJNEKGZSA-J 		feruloyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
4-hydroxy-3-methoxycinnamoyl-CoA(4-)
CoA 10:7
O2
feruloyl-CoA
feruloyl-CoA tetraanion
feruloyl-coenzyme A(4-)

CHEBI:57276
chebi:57276
GBXZVJQQDAJGSO-HSJNEKGZSA-J 		feruloyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
4-hydroxy-3-methoxycinnamoyl-CoA(4-)
feruloyl-CoA tetraanion
feruloyl-CoA(4-)
feruloyl-coenzyme A(4-)
hmdb:HMDB0304355
GBXZVJQQDAJGSO-HSJNEKGZSA-J 		feruloyl-CoA
4-({[({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidic acid
4-({[({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]sulphanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate
4-({[({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]sulphanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidic acid
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[3-hydroxy-3-({2-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl phosphonato]oxy}phosphonate
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [3-hydroxy-3-({2-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl phosphonato]oxyphosphonate

biggM:M_ferulcoa 		secondary/obsolete/fantasy identifier