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108321-22-8 molecular structure
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[(2R)-2,3-bis(hexadecanoyloxy)propoxy](2-hexadecanamidoethoxy)phosphinic acid amine

ChemBase ID: 130967
Molecular Formular: C53H107N2O9P
Molecular Mass: 947.398441
Monoisotopic Mass: 946.77141964
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.N
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)COC(=O)CCCCCCCCCCCCCCC.N
InChI:
InChI=1S/C53H104NO9P.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59);1H3/t50-;/m1./s1
InChIKey:
CREASFJXMVEMCZ-VDKVIGKMSA-N

Cite this record

CBID:130967 http://www.chembase.cn/molecule-130967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-2,3-bis(hexadecanoyloxy)propoxy](2-hexadecanamidoethoxy)phosphinic acid amine
IUPAC Traditional name
(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-hexadecanamidoethoxy)phosphinic acid amine
Synonyms
L-α-Phosphatidylethanolamine, dipalmitoyl, N-palmitoyl ammonium salt
1,2-Dipalmitoyl-sn-glycero-3-phospho(N-palmitoyl)ethanolamine ammonium salt
CAS Number
108321-22-8
MDL Number
MFCD00056208
PubChem SID
162225245
24898812
PubChem CID
16219890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7022 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.90633  H Acceptors
H Donor LogD (pH = 5.5) 15.408188 
LogD (pH = 7.4) 15.383209  Log P 17.75928 
Molar Refractivity 264.8876 cm3 Polarizability 106.17796 Å3
Polar Surface Area 137.46 Å2 Rotatable Bonds 54 
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% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7022 external link
Biochem/physiol Actions
N-Acyl phosphatidylethanolamine has been reported to accumulate in heart muscle damaged by ischemia.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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