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108347-80-4 molecular structure
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[(2R)-2,3-bis(octadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid amine

ChemBase ID: 154555
Molecular Formular: C42H86NO10P
Molecular Mass: 796.106701
Monoisotopic Mass: 795.59893459
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC.N
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC(CO)O)O.N
InChI:
InChI=1S/C42H83O10P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h39-40,43-44H,3-38H2,1-2H3,(H,47,48);1H3/t39?,40-;/m1./s1
InChIKey:
PJOUKPGQSVEHLZ-QTOMIGAPSA-N

Cite this record

CBID:154555 http://www.chembase.cn/molecule-154555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-2,3-bis(octadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid amine
IUPAC Traditional name
(2R)-2,3-bis(octadecanoyloxy)propoxy(2,3-dihydroxypropoxy)phosphinic acid amine
Synonyms
1,2-Dioctadecanoyl-sn-glycero-3-phospho-(1′-rac-glycerol) ammonium salt
1,2-Distearoyl-sn-glycero-3-phosphoglycerol ammonium salt
L-α-Phosphatidyl-DL-glycerol, distearoyl ammonium salt
DSPG-NH4
PG(18:0/18:0)
1,2-Dioctadecanoyl-sn-glycero-3-phospho-rac-(1-glycerol) ammonium salt
CAS Number
108347-80-4
MDL Number
MFCD00036987
PubChem SID
162248693
PubChem CID
71311900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
05717 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8907738  H Acceptors
H Donor LogD (pH = 5.5) 10.363512 
LogD (pH = 7.4) 10.339246  Log P 12.715326 
Molar Refractivity 213.7129 cm3 Polarizability 85.973305 Å3
Polar Surface Area 148.82 Å2 Rotatable Bonds 44 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥98.0% (TLC) expand Show data source
Biological Source
from synthetic expand Show data source
Empirical Formula (Hill Notation)
C42H86NO10P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 05717 external link
Biochem/physiol Actions
DSPG is the most efficient phosphatidylglycerol in enhancing respiratory mucus clearance in cystic fibrosis.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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