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73548-70-6 molecular structure
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[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid amine

ChemBase ID: 133279
Molecular Formular: C38H78NO10P
Molecular Mass: 740.000381
Monoisotopic Mass: 739.53633433
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC.N
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC(CO)O)O.N
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
InChIKey:
KSVUSCAQEBSOIJ-UHFFFAOYSA-N

Cite this record

CBID:133279 http://www.chembase.cn/molecule-133279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid amine
IUPAC Traditional name
C16:0 phosphatidylglycerol amine
Synonyms
L-α-Phosphatidyl-DL-glycerol, dipalmitoyl
1,2-Dihexadecanoyl-rac-glycero-3-phospho-rac-(1-glycerol) ammonium salt
DL-α-Phosphatidyl-DL-glycerol, dipalmitoyl ammonium salt
CAS Number
73548-70-6
MDL Number
MFCD00151082
PubChem SID
162227556
24898685
PubChem CID
16219871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P5650 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219871 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 195.3089 cm3 Polarizability 78.623604 Å3
Polar Surface Area 148.82 Å2 Rotatable Bonds 40 
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
≥99% (GC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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