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Malonyl-CoA semialdehyde

MNXM6325 is deprecated and here replaced by MNXM1364253
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364253 Image of MNXM1364253
referencechebi:177266
formulaC24H38N7O18P3S
global charge0
mol weight837.588
InChIKeyNMEYBPUHJHMRHU-UXYNFSPESA-N
InChIInChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/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(O)C(=O)NCCC(=O)NCCSC(=O)CC=O
MNX internals
InChI (mnx)InChI=1/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1 Image of MNXM1364253
SMILES (mnx)[CH3:1][C:24]([CH3:2])([CH2:10][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:9][C@@H:13]1[C@@H:18]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:17]([OH:35])[C@H:23]([N:31]2[CH:12]=[N:30][C:16]3=[C:20]([NH2:25])[N:28]=[CH:11][N:29]=[C:21]32)[O:47]1)[CH:19]([C:22](=[N:27][CH2:5][CH2:3][C:14](=[N:26][CH2:6][CH2:8][S:53][C:15]([CH2:4][CH:7]=[O:32])=[O:34])[OH:33])[OH:37])[OH:36]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:177266
chebi:177266
NMEYBPUHJHMRHU-UXYNFSPESA-N 		Malonyl-CoA semialdehyde
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxopropanethioate

sabiork.compound:2838
sabiorkM:2838
NMEYBPUHJHMRHU-UXYNFSPESA-N 		3-Oxopropionyl-CoA
3-Ketopropanoyl-CoA
hmdb:HMDB0002170
NMEYBPUHJHMRHU-UXYNFSPESA-N 		Malonyl-CoA semialdehyde
1-Thiomalonaldehydic acid S-ester with coenzyme A
3-Oxopropionyl-CoA
3-Oxopropionyl-coenzyme A
Malonylsemialdehyde coenzyme A
Malonylsemialdehyde-CoA
Malonylsemialdehyde-coenzyme A
S-(3-Oxopropanoate
S-(3-Oxopropanoate)CoA
S-(3-Oxopropanoate)coenzyme A
S-(3-Oxopropanoic acid
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

vmhM:M03168
vmhmetabolite:M03168
NMEYBPUHJHMRHU-UXYNFSPESA-J 		Malonyl-CoA semialdehyde
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphor

hmdb:HMDB0006808
hmdb:HMDB02170
hmdb:HMDB06808
vmhM:M_M03168 		secondary/obsolete/fantasy identifier