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feruloylacetyl-CoA(4-)

MNXM3991 is deprecated and here replaced by MNXM735432
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735432 Image of MNXM735432
referencechebi:71221
formulaC33H42N7O20P3S
global charge-4
mol weight981.717
InChIKeyKBVPPTKWCRMUEW-IIZVUBDFSA-J
InChIInChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-4/t22-,26-,27-,28?,32-/m1/s1
SMILESCOC1=CC(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])=CC=C1O
MNX internals
InChI (mnx)InChI=1/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b6-4?/t22-,26-,27-,28?,32-/m1/s1 Image of MNXM735432
SMILES (mnx)[CH3:1][C:33]([CH3:2])([CH2:15][O:57][P:63]([OH:53])(=[O:54])[O:60][P:62]([OH:51])(=[O:52])[O:56][CH2:14][C@@H:22]1[C@@H:27]([O:59][P:61]([OH:48])([OH:49])=[O:50])[C@@H:26]([OH:45])[C@H:32]([N:40]2[CH:17]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:16][N:38]=[C:30]32)[O:58]1)[CH:28]([C:31](=[N:36][CH2:9][CH2:8][C:23](=[N:35][CH2:10][CH2:11][S:64][C:24]([CH2:13][C:19]([CH:6]=[CH:4][C:18]1=[CH:12][C:21]([O:55][CH3:3])=[C:20]([OH:42])[CH:7]=[CH:5]1)=[O:41])=[O:44])[OH:43])[OH:47])[OH:46]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71221
chebi:71221
KBVPPTKWCRMUEW-IIZVUBDFSA-J 		feruloylacetyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
feruloyl-diketide-CoA (4-)
feruloyl-diketide-coenzyme A(4-)
feruloylacetyl-coenzyme A(4-)

CHEBI:71236
chebi:71236
KBVPPTKWCRMUEW-IIZVUBDFSA-N 		feruloylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Feruloyl-diketide-CoA
feruloyl-diketide-coenzyme A
feruloylacetyl-coenzyme A