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1373168-73-0 molecular structure
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ammonium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate

ChemBase ID: 154517
Molecular Formular: C38H78NO10P
Molecular Mass: 740.000381
Monoisotopic Mass: 739.53633433
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC.[NH4+]
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC(CO)O)[O-].[NH4+]
InChI:
InChI=1S/C38H75O10P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,39-40H,3-34H2,1-2H3,(H,43,44);1H3/t35?,36-;/m1./s1
InChIKey:
KSVUSCAQEBSOIJ-ODZMYOIVSA-N

Cite this record

CBID:154517 http://www.chembase.cn/molecule-154517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ammonium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
IUPAC Traditional name
ammonium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
Synonyms
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1′-rac-glycerol) ammonium salt
1,2-Dipalmitoyl-sn-glycero-3-phosphoglycerol
DPPG-NH4
L-α-Phosphatidyl-DL-glycerol, dipalmitoyl ammonium salt
PG(16:0/16:0)
1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) ammonium salt
CAS Number
1373168-73-0
PubChem SID
162248656
PubChem CID
71311888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
42627 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8907738  H Acceptors
H Donor LogD (pH = 5.5) 8.5852375 
LogD (pH = 7.4) 8.560971  Log P 10.937052 
Molar Refractivity 194.1872 cm3 Polarizability 78.51183 Å3
Polar Surface Area 151.65 Å2 Rotatable Bonds 40 
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
≥96.0% (TLC) expand Show data source
Biological Source
from synthetic expand Show data source
Linear Formula
C38H75O10P · NH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42627 external link
Biochem/physiol Actions
One of several phospholipids that serves as surfactant on lung alveolar membranes. Incorporated in small unilamellar vesicles, DPPG specifically (not other phospholipids tested) provides protection against infection by vaccinia virus.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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