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(E)-4-coumaroyl-CoA

PropertiesImage
MNX_IDMNXM1363816 Image of MNXM1363816
referencechebi:85008
formulaC30H38N7O18P3S
global charge-4
mol weight909.654
InChIKeyDMZOKBALNZWDKI-MATMFAIHSA-J
InChIInChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+/t19-,23-,24-,25+,29-/m1/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1
MNX internals
InChI (mnx)InChI=1/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1 Image of MNXM1363816
SMILES (mnx)[C@@H:1]1([N:36]2[N:37]3=[O:39]([O:41]=[O:38]2)[O:42]([OH:45])=[O:44][O:43]=[O:40]3)[CH2:2][CH:4]([CH2:30][CH2:23][C:29]([CH2:22][C:28]([CH2:21][CH2:15][C:17]([CH3:16])([CH3:18])[C@@H:19]([C:14]([CH2:12][CH2:10][CH2:11][C:8]([CH2:7][O:46][O:47][O:48][O:50](=[O:49])/[O:51]=[O:52]\[O:53]2=[O:54][P:56]=[PH:58]([SH:59])[P:57]=[O:55]2)=[CH2:9])=[CH2:13])[CH3:20])(=[CH2:24])[CH3:25])(=[CH2:26])[CH3:27])[C@H:5]([NH:31][N:34]([NH2:32])([NH2:33])=[NH:35])[C@H:3]1[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)112
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:85008
chebi:85008
DMZOKBALNZWDKI-MATMFAIHSA-J 		(E)-4-coumaroyl-CoA
trans-4-coumaroyl-CoA(4-)

metacyc.compound:P-COUMAROYL-COA
metacycM:P-COUMAROYL-COA
DMZOKBALNZWDKI-MATMFAIHSA-J 		(E)-4-coumaroyl-CoA
4-coumaroyl-CoA
4-coumaryl-CoA
4-hydroxycinnamoyl-CoA
p-coumaroyl-CoA
p-coumaryl-CoA
trans-4-coumaroyl-CoA

seed.compound:cpd00192
seedM:cpd00192
DMZOKBALNZWDKI-MATMFAIHSA-J 		4-Coumaroyl-CoA
(E)-4-coumaroyl-CoA
4-Hydroxycinnamoyl-CoA
4-coumaroyl-CoA
4-coumaryl-CoA
4-hydroxycinnamoyl-CoA
coucoa
p-Coumaroyl-CoA
p-coumaroyl-CoA
trans-4-coumaroyl-CoA
hmdb:HMDB0060153
DMZOKBALNZWDKI-MATMFAIHSA-N 		4-Coumaroyl-CoA
(e)-4-Coumaroyl-CoA
(e)-4-Coumaroyl-coenzyme A
(e)-p-Coumaroyl-CoA
(e)-p-Coumaroyl-coenzyme A
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
4-Coumaroyl-coenzyme A
4-Coumaroylcoenzyme A
4-Hydroxycinnamoyl-CoA
4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
p-Coumaroyl-CoA
p-Coumaroyl-coenzyme A
p-Coumaroylcoenzyme A
trans-4-Coumaroyl-CoA
trans-4-Coumaroyl-coenzyme A

bigg.metabolite:coucoa
biggM:coucoa
DMZOKBALNZWDKI-MATMFAIHSA-J 		P coumaroyl CoA

kegg.compound:C00223
keggC:C00223
DMZOKBALNZWDKI-MATMFAIHSA-N 		p-Coumaroyl-CoA
(E)-4-Coumaroyl-CoA
4-Coumaroyl-CoA
4-Hydroxycinnamoyl-CoA
trans-4-Coumaroyl-CoA

CHEBI:85531
chebi:85531
DMZOKBALNZWDKI-MATMFAIHSA-N 		trans-4-coumaroyl-CoA
(E)-4-coumaroyl-CoA
(E)-4-coumaroyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
trans-4-coumaroyl-coenzyme A

hmdb:HMDB60153
biggM:M_coucoa
keggC:M_C00223
seedM:M_cpd00192 		secondary/obsolete/fantasy identifier