coenzyme a, trilithium salt

HCID 87641

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Basic information

CAS: 18439-24-2
Standard SMILES: CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS.[Li+].[Li+].[Li+]
InChIKey: QSCBPHBAFBVXRK-FFKZSOHASA-K
Molecular formula: C21H33Li3N7O16P3S
Average molar mass: 785.4 g/mol
Monoisotopic mass: 785.1397455

Names & identifiers

Preferred name: coenzyme a, trilithium salt
IUPAC: trilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
English name: COENZYME A TRILITHIUM SALT
Molecular formula: C21H37LiN7O16P3S
Molecular weight: 775.48

Names & synonyms

18439-24-2Coenzyme A, trilithium saltEINECS 242-317-9RefChem:127397242-317-9Coenzyme A trilithium saltCOENZYME A TRILITHIUMCoenzyme A (lithium salt)MFCD00075848CoACOENZYMEATRILITHIUMSALTSCHEMBL31254176

Show more names

COA LI3COA, LI2CoenzymelithiumsaltCOA TRILITHIUM SALTCoenzyme A (Li salt)COENZYME A, DILITHIUMTrilithiuM CoenzyMe ACOENZYME A, TRILITHIUMCoenzymeATrilithiumSal

lithium (2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((((((R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)tetrahydrofuran-3-yl hydrogen phosphate

Database identifiers

CAS: 18439-24-2
PubChem CID: 87641
EC Number: 242-317-9

Properties

Computed structural properties

Topological polar surface area: 356 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 21
Rotatable bonds: 18
Heavy atoms: 51
Formal charge: 0
Complexity: 1,250

Physicochemical properties

Melting point: 203 °C · >203°C (dec.)
storage temp.: -20 °C · -20°C
solubility: DMSO (Slightly, Heated), Methanol (Slightly, Sonicated), Water (Slightly)
form: Off-white solid
color: White to Off-White
Water Solubility: Soluble in water.
Sensitive: Hygroscopic
Stability: Hygroscopic
InChIKey: QSCBPHBAFBVXRK-HJKJOZROSA-K
SMILES: [Li+].[Li+].[Li+].CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)([O-])=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS
UNSPSC Code: 41106305 · 41106305
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36-26
WGK Germany: 3 · 3
F: 3 · 3-10-23
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationCoenzyme A, trilithium salt: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 3-10-23
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesA cofactor in enzymatic acetyl transfer reactions. It is the source of the phosphopantetheine group that is added as a prosthetic group to proteins such as acyl carrier protein and formyltetrahydrofol ate dehydrogenase

UsesCoenzyme A trilithium salt has been used: in standard curve generation in the kinetic assay of acetyltransferase Gcn5 acylationas a cofactor in JNADH and JNADPH production assay in the labeling of Alexa647 (AF647) probe

General DescriptionCoenzyme A (CoA) is synthesized from phosphopantothenate by the action of enzyme pantothenate kinase and is the master regulator.

Suppliers58 total

北京华美互利生物化工010-56205725 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

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