Search MNXref
 Feedback

4-coumaroyl-CoA

PropertiesImage
MNX_IDMNXM1363815 Image of MNXM1363815
referencechebi:57355
formulaC30H38N7O18P3S
global charge-4
mol weight909.654
InChIKeyDMZOKBALNZWDKI-FUEUKBNZSA-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/t19-,23-,24-,25+,29-/m1/s1
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC1=CC=C(O)C=C1
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 MNXM1363815
SMILES (mnx)[CH3:1][C:30]([CH3:2])([CH2:14][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:13][C@@H:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:37]2[CH:16]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:15][N:35]=[C:27]32)[O:53]1)[C@H:25]([C:28](=[N:33][CH2:10][CH2:9][C:20](=[N:32][CH2:11][CH2:12][S:59][C:21]([CH:8]=[CH:5][C:17]1=[CH:4][CH:7]=[C:18]([OH:38])[CH:6]=[CH:3]1)=[O:40])[OH:39])[OH:43])[OH:42]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)26
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57355
chebi:57355
DMZOKBALNZWDKI-FUEUKBNZSA-J 		4-coumaroyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
4-coumaroyl-CoA(4-)

sabiork.compound:1982
sabiorkM:1982
DMZOKBALNZWDKI-FUEUKBNZSA-N 		4-Coumaroyl-CoA
4-Hydroxycinnamoyl-CoA
p-Coumaroyl-CoA

vmhM:coucoa
vmhmetabolite:coucoa
DMZOKBALNZWDKI-FUEUKBNZSA-J 		4-coumaroyl-CoA(4-)
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

CHEBI:15499
chebi:15499
DMZOKBALNZWDKI-FUEUKBNZSA-N 		4-coumaroyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
4-Coumaroyl-CoA
4-Coumaroyl-coa
4-Coumaroyl-coenzyme A
4-Hydroxycinnamoyl-CoA

lipidmaps:LMFA07050265
lipidmapsM:LMFA07050265
DMZOKBALNZWDKI-FUEUKBNZSA-N 		4-coumaroyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
4-Coumaroyl-coa
4-Coumaroyl-coenzyme A
CoA 9:5
O
hmdb:HMDB0304822
DMZOKBALNZWDKI-FUEUKBNZSA-N 		Coumaroyl-CoA
4-Coumaroyl-coenzyme A
4-Hydroxycinnamoyl-CoA
4-coumaroyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

chebi:11979
chebi:1813
chebi:20349
vmhM:M_coucoa 		secondary/obsolete/fantasy identifier