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953758-30-0 molecular structure
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ammonium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

ChemBase ID: 154518
Molecular Formular: C34H70NO10P
Molecular Mass: 683.894061
Monoisotopic Mass: 683.47373408
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCC.[NH4+]
Canonical SMILES:
CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC(CO)O)[O-].[NH4+]
InChI:
InChI=1S/C34H67O10P.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-32,35-36H,3-30H2,1-2H3,(H,39,40);1H3/t31?,32-;/m1./s1
InChIKey:
XDGIUHZTOUFLGK-SKZICHJRSA-N

Cite this record

CBID:154518 http://www.chembase.cn/molecule-154518.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-(tetradecanoyloxy)propan-2-yl tetradecanoate
IUPAC Traditional name
ammonium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
Synonyms
1,2-Dimyristoyl-sn-glycero-3-phosphoglycerol ammonium salt
1,2-Ditetradecanoyl-sn-glycero-3-phospho-(1′-rac-glycerol) ammonium salt
L-α-Phosphatidyl-DL-glycerol, dimyristoyl ammonium salt
DMPG-NH4
PG(14:0/14:0)
Tetradecanoic acid 1,1′-[(1R)-1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester monoammonium salt
1,2-Dimyristoyl-sn-glycero-3-phospho-rac-(1-glycerol) ammonium salt
CAS Number
953758-30-0
PubChem SID
162248657
PubChem CID
71311889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
43096 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8907738  H Acceptors
H Donor LogD (pH = 5.5) 6.806963 
LogD (pH = 7.4) 6.7826962  Log P 9.158777 
Molar Refractivity 175.7832 cm3 Polarizability 71.16826 Å3
Polar Surface Area 151.65 Å2 Rotatable Bonds 36 
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
≥97.0% (TLC) expand Show data source
Biological Source
from synthetic expand Show data source
Empirical Formula (Hill Notation)
C34H70NO10P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 43096 external link
Application
Has been used as the neutral lipid in studies of highly defined mixed-lipid liposome encapsulated drugs, e.g., a platinum complex antitumor agent,1 the antifungal agent hamycin,2 and Candida albicans ribosomes as an anti-Candida vaccine.3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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