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(E)-cinnamoyl-CoA(4-)

PropertiesImage
MNX_IDMNXM1372622 Image of MNXM1372622
referencechebi:57252
formulaC30H38N7O17P3S
global charge-4
mol weight893.655
InChIKeyJVNVHNHITFVWIX-KZKUDURGSA-J
InChIInChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/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/c1ccccc1
MNX internals
InChI (mnx)InChI=1/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1 Image of MNXM1372622
SMILES (mnx)[CH3:1][C:30]([CH3:2])([CH2:15][O:51][P:57](=[O:48])([OH:49])[O:54][P:56](=[O:46])([OH:47])[O:50][CH2:14][C@@H:19]1[C@@H:24]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:23]([OH:40])[C@H:29]([n:37]2[cH:17][n:36][c:22]3[c:26]([NH2:31])[n:34][cH:16][n:35][c:27]32)[O:52]1)[C@H:25]([C:28]([NH:33][CH2:11][CH2:10][C:20]([NH:32][CH2:12][CH2:13][S:58][C:21](/[CH:9]=[CH:8]/[c:18]1[cH:6][cH:4][cH:3][cH:5][cH:7]1)=[O:39])=[O:38])=[O:42])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)24
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57252
chebi:57252
JVNVHNHITFVWIX-KZKUDURGSA-J 		(E)-cinnamoyl-CoA(4-)
(E)-cinnamoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}

kegg.compound:C16256
keggC:C16256
vmhM:ecnmlcoa
vmhM:ecnmlcoa
vmhmetabolite:ecnmlcoa
vmhmetabolite:ecnmlcoa
JVNVHNHITFVWIX-KZKUDURGSA-J
JVNVHNHITFVWIX-KZKUDURGSA-N 		(E)-Cinnamoyl-CoA

metacyc.compound:CINNAMOYL-COA
metacycM:CINNAMOYL-COA
JVNVHNHITFVWIX-KZKUDURGSA-J 		(E)-cinnamoyl-CoA
(E)-3-phenyl-2-prop -2-enoyl-CoA
cinnamoyl-CoA
trans-cinnamoyl-CoA

CHEBI:10956
chebi:10956
JVNVHNHITFVWIX-KZKUDURGSA-N 		(E)-cinnamoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Cinnamoyl-coenzyme A
Coenzyme A, S-(3-phenyl-2-propenoate), (E)-

vmhM:ppa3phcoaE
vmhM:ppa3phcoaE
vmhmetabolite:ppa3phcoaE
vmhmetabolite:ppa3phcoaE
JVNVHNHITFVWIX-KZKUDURGSA-J 		Cinnamoyl 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-3,3-dimethyl-N-{2-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidate
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-3,3-dimethyl-N-{2-[(2-{[(2E)-3-phenylprop-2-enoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidate
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-3,3-dimethyl-N-{2-[(2-{[(2E)-3-phenylprop-2-enoyl]sulphanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

seed.compound:cpd00422
seedM:cpd00422
JVNVHNHITFVWIX-KZKUDURGSA-J 		Cinnamoyl-CoA
(E)-Cinnamoyl-CoA
(E)-cinnamoyl-CoA
S-(Cinnamoyl) coenzyme A
trans-cinnamoyl-CoA

kegg.compound:C00540
keggC:C00540
JVNVHNHITFVWIX-KZKUDURGSA-N 		Cinnamoyl-CoA
S-(Cinnamoyl) coenzyme A

vmhM:cinncoa
vmhM:cinncoa
keggC:M_C00540
keggC:M_C16256
seedM:M_cpd00422
vmhM:M_ecnmlcoa
vmhM:M_ppa3phcoaE 		secondary/obsolete/fantasy identifier