methylmalonyl-CoA

Details

• Internal ID: 8a0264ac-28cb-4784-9178-f1d3c881036b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl thioesters > Acyl CoAs
• IUPAC Name: 3-[2-[3-[[(2R)-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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
• InChI: InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1
• InChI Key: MZFOKIKEPGUZEN-FBMOWMAESA-N
• Popularity: 197 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀N₇O₁₉P₃S
• Molecular Weight: 867.60 g/mol
• Exact Mass: 867.13125424 g/mol
• Topological Polar Surface Area (TPSA): 426.00 Ų
• XlogP: -5.40

Synonyms

• 1264-45-5
• Methylmalonyl coenzyme A
• 2-Methylmalonyl-CoA
• Isosuccinyl coenzyme A
• Coenzyme A, S-(hydrogen 2-methylpropanedioate)
• (2RS)-Methylmalonyl CoA
• 3-[2-[3-[[(2R)-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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
• Coenzyme A, S-(hydrogen methylmalonate)
• Methylthiomalonic acid S-ester with coenzyme A
• Coenzyme A, S-(hydrogen methylpropanedioate)
• 3-((2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl)thio)-2-methyl-3-oxopropanoic acid
• ta-D-ribofuranosyl]-
• Methylmalonyl coemzyme A
• METHYL-MALONYL-COA
• SCHEMBL25429
• 2-methyl-3-oxopropanoyl-CoAs
• GTPL5223
• CHEBI:16625
• MZFOKIKEPGUZEN-FBMOWMAESA-N
• 3-[(2-{3-[(2R)-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-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid
• NS00015149
• C02557
• Q417791
• 3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]
• 9H-purin-6-amine,9-[5-O-[[[[[(3R)-4-[[3-[[2-[(2-carboxy-1-oxopropyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-be
• V0V

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.15%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	95.41%	80.33%
CHEMBL221	P23219	Cyclooxygenase-1	95.39%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.36%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	92.98%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	92.62%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.44%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.86%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.45%	96.90%
CHEMBL1914	P06276	Butyrylcholinesterase	87.17%	95.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.38%	97.29%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	84.47%	88.84%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.99%	96.47%
CHEMBL3979	Q03181	Peroxisome proliferator-activated receptor delta	83.94%	93.95%
CHEMBL1881	P43116	Prostanoid EP2 receptor	83.85%	93.00%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	82.76%	100.00%
CHEMBL3891	P07384	Calpain 1	82.49%	93.04%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.85%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.60%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.91%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.76%	92.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.21%	95.89%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.01%	99.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 123909
• LOTUS: LTS0137049
• wikiData: Q417791