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(S)-malyl-CoA

PropertiesImage
MNX_IDMNXM730062 Image of MNXM730062
referencechebi:57317
formulaC25H35N7O20P3S
global charge-5
mol weight878.573
InChIKeyHJQWLHMLMCDAEL-ZTGLTYRUSA-I
InChIInChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/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[C@H](O)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1 Image of MNXM730062
SMILES (mnx)[CH3:1][C:25]([CH3:2])([CH2:9][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:8][C@@H:13]1[C@@H:18]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:17]([OH:36])[C@H:23]([N:32]2[CH:11]=[N:31][C:16]3=[C:20]([NH2:26])[N:29]=[CH:10][N:30]=[C:21]32)[O:50]1)[C@H:19]([C:22](=[N:28][CH2:4][CH2:3][C:14](=[N:27][CH2:5][CH2:6][S:56][C:15]([CH2:7][C@@H:12]([C:24](=[O:39])[OH:40])[OH:33])=[O:35])[OH:34])[OH:38])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57317
chebi:57317
HJQWLHMLMCDAEL-ZTGLTYRUSA-I 		(S)-malyl-CoA
(3S)-3-carboxy-3-hydroxypropanoyl-CoA pentaanion
(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-)
(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A(5-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

CHEBI:15454
chebi:15454
HJQWLHMLMCDAEL-ZTGLTYRUSA-N 		(3S)-3-carboxy-3-hydroxypropanoyl-CoA
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA
(3S)-3-Carboxy-3-hydroxypropionyl-CoA
(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A
(3S)-3-carboxy-3-hydroxypropionyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
L-Malyl-CoA
Malyl-CoA

SLM:000598035
slm:000598035
HJQWLHMLMCDAEL-ZTGLTYRUSA-I 		(S)-malyl-CoA

metacyc.compound:CPD-208
metacycM:CPD-208
HJQWLHMLMCDAEL-ZTGLTYRUSA-I 		(S)-malyl-CoA
(2S)-4-malyl-CoA
(2S)-malyl-CoA
(3S)-3-carboxy-3-hydroxypropanoyl-CoA
(3S)-3-carboxy-3-hydroxypropionyl-CoA
L-malyl-CoA

sabiork.compound:2713
sabiorkM:2713
HJQWLHMLMCDAEL-ZTGLTYRUSA-N 		L-Malyl-CoA
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA
(3S)-3-Carboxy-3-hydroxypropionyl-CoA
(3S)-Malyl-CoA
(S)-Malyl-CoA

kegg.compound:C04348
keggC:C04348
HJQWLHMLMCDAEL-ZTGLTYRUSA-N 		L-Malyl-CoA
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA
(3S)-3-Carboxy-3-hydroxypropionyl-CoA
(S)-Malyl-CoA
Malyl-CoA

sabiork.compound:3934
sabiorkM:3934
HJQWLHMLMCDAEL-ZTGLTYRUSA-N 		Malyl-CoA

vmhM:malylcoa
vmhmetabolite:malylcoa
HJQWLHMLMCDAEL-ZTGLTYRUSA-I 		Malyl-CoA (iSO783)
(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-meth

seed.compound:cpd02662
seedM:cpd02662
HJQWLHMLMCDAEL-ZTGLTYRUSA-I 		Malyl-CoA
(2S)-4-malyl-CoA
(2S)-malyl-CoA
(3S)-3-Carboxy-3-hydroxypropanoyl-CoA
(3S)-3-Carboxy-3-hydroxypropionyl-CoA
(3S)-3-carboxy-3-hydroxypropanoyl-CoA
(3S)-3-carboxy-3-hydroxypropionyl-CoA
(S)-Malyl-CoA
(S)-malyl-CoA
L-Malyl-CoA
L-malyl-CoA
malyl-CoA
malylcoa

lipidmaps:LMFA07050115
lipidmapsM:LMFA07050115
HJQWLHMLMCDAEL-ZTGLTYRUSA-N 		Malyl-CoA
(3S)-3-carboxy-3-hydroxypropanoyl-CoA
(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A
(3S)-3-carboxy-3-hydroxypropionyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 4:1
O3

chebi:10886
chebi:14572
chebi:18565
chebi:207
keggC:M_C04348
seedM:M_cpd02662
vmhM:M_malylcoa 		secondary/obsolete/fantasy identifier