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(4-coumaroyl)acetyl-CoA

MNXM3684 is deprecated and here replaced by MNXM1371625
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371625 Image of MNXM1371625
referencechebi:71211
formulaC32H40N7O19P3S
global charge-4
mol weight951.691
InChIKeyFZWJGTSJBJBNKS-GRBGHKMPSA-J
InChIInChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t21-,25-,26-,27+,31-/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)CC(=O)C=CC1=CC=C(O)C=C1
MNX internals
InChI (mnx)InChI=1/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b8-5?/t21-,25-,26-,27+,31-/m1/s1 Image of MNXM1371625
SMILES (mnx)[CH3:1][C:32]([CH3:2])([CH2:15][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:14][C@@H:21]1[C@@H:26]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:25]([OH:44])[C@H:31]([N:39]2[CH:17]=[N:38][C:24]3=[C:28]([NH2:33])[N:36]=[CH:16][N:37]=[C:29]32)[O:56]1)[C@H:27]([C:30](=[N:35][CH2:10][CH2:9][C:22](=[N:34][CH2:11][CH2:12][S:62][C:23]([CH2:13][C:20]([CH:8]=[CH:5][C:18]1=[CH:4][CH:7]=[C:19]([OH:40])[CH:6]=[CH:3]1)=[O:41])=[O:43])[OH:42])[OH:46])[OH:45]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71211
chebi:71211
FZWJGTSJBJBNKS-GRBGHKMPSA-J 		(4-coumaroyl)acetyl-CoA
(4-coumaroyl)acetyl-CoA(4-)
(4-coumaroyl)acetyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
p-coumaroyldiketide-CoA
p-coumaroyldiketide-coenzyme A

CHEBI:71215
chebi:71215
FZWJGTSJBJBNKS-GRBGHKMPSA-N 		(4-coumaroyl)acetyl-CoA
(4-coumaroyl)acetyl-coenzyme A
(p-coumaroyl)acetyl-CoA
(p-coumaroyl)acetyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
4-coumaroyldiketide-CoA
4-coumaroyldiketide-coenzyme A
p-Coumaroyl-diketide-CoA
p-coumaroyldiketide-CoA
p-coumaroyldiketide-coenzyme A