Home > Compound List > Compound details
116928-84-8 molecular structure
click picture or here to close

tetralithium(1+) ion (3R)-3-{[2-({2-[(2-carboxyacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

ChemBase ID: 155975
Molecular Formular: C24H34Li4N7O19P3S
Molecular Mass: 877.312543
Monoisotopic Mass: 877.14832099
SMILES and InChIs

SMILES:
[Li+].[Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
Canonical SMILES:
O=C(NCCSC(=O)CC(=O)O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Li+].[Li+].[Li+].[Li+]
InChI:
InChI=1S/C24H38N7O19P3S.4Li/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31;;;;/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41);;;;/q;4*+1/p-4/t12-,17-,18-,19+,23-;;;;/m1..../s1
InChIKey:
DQLXXYMNINXQSV-QTRRCMKVSA-J

Cite this record

CBID:155975 http://www.chembase.cn/molecule-155975.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetralithium(1+) ion (3R)-3-{[2-({2-[(2-carboxyacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
IUPAC Traditional name
tetralithium(1+) ion (3R)-3-{[2-({2-[(2-carboxyacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
Synonyms
Malonyl-CoA tetralithium salt
Malonyl coenzyme A tetralithium salt
CAS Number
116928-84-8
PubChem SID
24882603
162250113
PubChem CID
16217662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
63410 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8202491  H Acceptors 19 
H Donor LogD (pH = 5.5) -12.335554 
LogD (pH = 7.4) -15.512446  Log P -6.0328665 
Molar Refractivity 174.0653 cm3 Polarizability 70.80719 Å3
Polar Surface Area 412.25 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL, clear, colorless expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Impurities
≤12% water expand Show data source
Empirical Formula (Hill Notation)
C24H34Li4N7O19P3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 63410 external link
Biochem/physiol Actions
Malonyl Coenzyme A is a Coenzyme A derivative that is utilized in fatty acid and polyketide synthesis and in the transport of α-ketoglutarate across the mitochondrial membrane. Malonyl CoA is formed by the Acetyl CoA Carboxylase-mediated carboxylation of acetyl CoA.
Other Notes
Malonyl-CoA in glucose-stimulated insulin secretion from clonal pancreatic β-cells1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle