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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
SMILESCOc1cc(/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](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])ccc1O
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)[C@@H:1]1([N:38]2[O:39]3=[O:41]([O:43]=[O:40]2)[O:44]([OH:47])=[O:46][O:45]=[O:42]3)[CH2:2][C@@H:4]([NH:32][CH2:25][C:31]([CH2:24][C:30]([CH2:23][CH2:17][C:19]([CH3:18])([CH3:20])[C@H:21]([C:16]([CH2:14][CH2:12][CH2:13][C:10]([CH2:9][CH2:7][CH2:8][O:48][O:50](=[O:49])/[O:51]=[O:52]\[O:53]2=[O:54][O:56]=[PH:58]([PH2:59])[O:57]([PH:60][SH:61])=[O:55]2)=[CH2:11])=[CH2:15])[CH3:22])(=[CH2:26])[CH3:27])(=[CH2:28])[CH3:29])[C@@H:5]([NH:33][N:36]([NH2:34])([NH2:35])=[NH:37])[C@H:3]1[CH3:6]
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
vmhM:ferlcoa
vmhmetabolite:ferlcoa
vmhmetabolite:ferlcoa 		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