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(E)-feruloyl-CoA

PropertiesImage
MNX_IDMNXM1369395 Image of MNXM1369395
referencechebi:87305
formulaC31H40N7O19P3S
global charge-4
mol weight939.68
InChIKeyGBXZVJQQDAJGSO-NBXNMEGSSA-J
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)/p-4/b7-5+/t20-,24-,25-,26+,30-/m1/s1
SMILESCOC1=CC(/C=C/C(=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-])=CC=C1O
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 MNXM1369395
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)42
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87305
chebi:87305
GBXZVJQQDAJGSO-NBXNMEGSSA-J 		(E)-feruloyl-CoA
(E)-feruloyl-CoA(4-)
(E)-feruloyl-coenzyme A(4-)
trans-4-hydroxy-3-methoxycinnamoyl-CoA(4-)
trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A(4-)
trans-feruloyl-CoA(4-)
trans-feruloyl-coenzyme A(4-)

vmhM:ferlcoa
vmhmetabolite:ferlcoa
GBXZVJQQDAJGSO-NBXNMEGSSA-N 		Feruloyl-CoA

kegg.compound:C00406
keggC:C00406
GBXZVJQQDAJGSO-NBXNMEGSSA-N 		Feruloyl-CoA
(E)-3-(4-Hydroxy-3-methoxyphenyl)propenoyl-CoA
4-Hydroxy-3-methoxycinnamoyl-CoA
trans-Feruloyl-CoA

seed.compound:cpd00321
seedM:cpd00321
GBXZVJQQDAJGSO-NBXNMEGSSA-J 		Feruloyl-CoA
ferulcoa
feruloyl-CoA
trans-Feruloyl-CoA
trans-feruloyl-CoA

metacyc.compound:FERULOYL-COA
metacycM:FERULOYL-COA
GBXZVJQQDAJGSO-NBXNMEGSSA-J 		feruloyl-CoA
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl-CoA
(E)-4-hydroxy-3-methoxycinnamoyl-CoA

lipidmaps:LMFA07050392
lipidmapsM:LMFA07050392
GBXZVJQQDAJGSO-NBXNMEGSSA-N 		trans-feruloyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 10:5
O2
trans-4-hydroxy-3-methoxycinnamoyl-CoA
trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A
trans-feruloyl-coenzyme A

CHEBI:15511
chebi:15511
GBXZVJQQDAJGSO-NBXNMEGSSA-N 		trans-feruloyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
feruloyl-CoA
trans-4-hydroxy-3-methoxycinnamoyl-CoA
trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A
trans-Feruloyl-CoA
trans-feruloyl-coenzyme A

chebi:12881
chebi:24033
chebi:5047
keggC:M_C00406
seedM:M_cpd00321
vmhM:M_ferlcoa 		secondary/obsolete/fantasy identifier