CH3-malonyl-CoA
Basic information
- CAS
104809-02-1- Standard SMILES
C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
MZFOKIKEPGUZEN-PNEPRAIJSA-N- Molecular formula
- C25H40N7O19P3S
- Average molar mass
- 867.6 g/mol
- Monoisotopic mass
- 867.13125424
Names & identifiers
- Preferred name
- CH3-malonyl-CoA
- IUPAC
- (2S)-3-[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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
- English name
- METHYLMALONYL COENZYME A LITHIUM
- Molecular formula
- C25H41LiN7O19P3S
- Molecular weight
- 875.55
Names & synonyms
CH3-malonyl-CoADTXSID00331402RefChem:333646DTXCID1028249673173-91-8methyl-malonyl-coenzyme ACH3-malonyl-Coenzyme A(S)-methyl-malonyl-CoAD-methylmalonyl-Coenzyme AL-methylmalonyl-Coenzyme A(R)-methylmalonyl-Coenzyme A(S)-methyl-malonyl-Coenzyme A
Show more names
MM-CoAMethylmalonyl-CoAMETHYLMALONYL COENZYME A LITHIUMMETHYLMALONYL COENZYME A TETRALITHIUM &α-methylmalonyl coenzyme a tetralithium saltMethylmalonyl-CoA tetra-lithium salt hydratecoenzyme A methylmalonyl derivative, lithium saltmethylmalonyl coenzyme a tetralithium salt hydrateS-(hydrogenmethylpropanedioate)-CoA,tetralithiumsaltMethylmalonyl coenzyme A hydrate tetralithium salt
SCHEMBL29378271(20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicosan-21-oic acid
Properties
Computed structural properties
- XLogP
- -5.4
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 22
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,530
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: 50 mg/mL, clear, colorless
- form
- Solid
- color
- Off-white to light yellow
- InChIKey
- ANDKBBZIPFWODN-WLVKLPLXSA-J
- UNSPSC Code
- 41106305 · 41106305
- NACRES
- 51 · NA.51
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysValine, leucine and isoleucine degradation
Applications
UsesMethylmalonyl coenzyme A (CoA) has been used in the preparation of the calibration curve in ultra-performance liquid chromatography-mass spectrometry (UPLC-MS/MS). It has also been used in the measurement of methylmalonyl-CoA mutase and methylmalonyl-CoA epimerase activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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