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103476-19-3(anhydrous) molecular structure
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trilithium(1+) ion hydrate (3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

ChemBase ID: 132398
Molecular Formular: C27H45Li3N7O18P3S
Molecular Mass: 901.491583
Monoisotopic Mass: 901.22347718
SMILES and InChIs

SMILES:
[Li+].[Li+].[Li+].CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)[O-])O.O
Canonical SMILES:
CCCCCC(=O)SCCNC(=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+].O
InChI:
InChI=1S/C27H46N7O17P3S.3Li.H2O/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34;;;;/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42);;;;1H2/q;3*+1;/p-3/t16-,20-,21-,22+,26-;;;;/m1..../s1
InChIKey:
YMMJFYLVSRICJX-ZTADYLHKSA-K

Cite this record

CBID:132398 http://www.chembase.cn/molecule-132398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trilithium(1+) ion hydrate (3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
IUPAC Traditional name
trilithium(1+) ion hydrate (3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
Synonyms
Caproyl Coenzyme A trilithium salt
Hexanoyl coenzyme A trilithium salt hydrate
CAS Number
103476-19-3(anhydrous)
PubChem SID
24895496
162226675
PubChem CID
71308558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H2012 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8207477  H Acceptors 17 
H Donor LogD (pH = 5.5) -8.493137 
LogD (pH = 7.4) -10.109445  Log P -3.8905027 
Molar Refractivity 187.2728 cm3 Polarizability 75.59438 Å3
Polar Surface Area 372.12 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥85% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H2012 external link
Biochem/physiol Actions
Coenzyme A functions as an acyl group carrier, acetyl-CoA. Hexanoyl CoA is involved in fatty acid oxidation, lipid biosynthesis, and ceramide formation. Ghrelin O-acyltransferase (GOAT) has a preference for n-hexanoyl-CoA over n-octanoyl-CoA as an acyl donor. Hexanoyl CoA is also used as a starter unit for polyketide biosynthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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