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malonyl-CoA methyl ester

PropertiesImage
MNX_IDMNXM1371172 Image of MNXM1371172
referencechebi:71242
formulaC25H36N7O19P3S
global charge-4
mol weight863.582
InChIKeyCHQAJZULNPRMEN-FZEDXVDRSA-J
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,18-,19-,20?,24-/m1/s1
SMILESCOC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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-]
MNX internals
InChI (mnx)InChI=1/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20?,24-/m1/s1 Image of MNXM1371172
SMILES (mnx)[CH3:1][C:25]([CH3:2])([CH2:10][O:48][P:54]([OH:44])(=[O:45])[O:51][P:53]([OH:42])(=[O:43])[O:47][CH2:9][C@@H:13]1[C@@H:19]([O:50][P:52]([OH:39])([OH:40])=[O:41])[C@@H:18]([OH:36])[C@H:24]([N:32]2[CH:12]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:11][N:30]=[C:22]32)[O:49]1)[CH:20]([C:23](=[N:28][CH2:5][CH2:4][C:14](=[N:27][CH2:6][CH2:7][S:55][C:16]([CH2:8][C:15](=[O:34])[O:46][CH3:3])=[O:35])[OH:33])[OH:38])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71242
chebi:71242
CHQAJZULNPRMEN-FZEDXVDRSA-J 		malonyl-CoA methyl ester
5'-O-[({[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine
malonyl-CoA methyl ester(4-)
malonyl-coenzyme A methyl ester(4-)

bigg.metabolite:malcoame
biggM:malcoame
vmhM:malcoam
vmhmetabolite:malcoam
CHQAJZULNPRMEN-FZEDXVDRSA-J
CHQAJZULNPRMEN-FZEDXVDRSA-N 		Malonyl-CoA methyl ester

metacyc.compound:CPD-12454
metacycM:CPD-12454
CHQAJZULNPRMEN-FZEDXVDRSA-J 		malonyl-CoA methyl ester

CHEBI:71244
chebi:71244
CHQAJZULNPRMEN-FZEDXVDRSA-N 		malonyl-CoA methyl ester
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
malonyl-coenzyme A methyl ester

biggM:M_malcoame
vmhM:M_malcoam 		secondary/obsolete/fantasy identifier