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65914-84-3 molecular structure
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1-hydroxy-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

ChemBase ID: 105180
Molecular Formular: C41H72O5
Molecular Mass: 645.00738
Monoisotopic Mass: 644.5379754
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO
InChI:
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3
InChIKey:
NSXLMTYRMFVYNT-UHFFFAOYSA-N

Cite this record

CBID:105180 http://www.chembase.cn/molecule-105180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
IUPAC Traditional name
1-hydroxy-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate
Synonyms
1-Octadecanoyl-2-([cis,cis,cis,cis]-5,8,11,14-eicosatetraenoyl)-sn-glycerol
2-Arachidonoyl-1-stearoyl-sn-glycerol
1-Stearoyl-2-arachidonoyl-sn-glycerol
C18:0/C20:4,[cis,cis,cis,cis]-5,8,11,14
1-octadecanoyl-2-[(cis,cis,cis,cis)-5,8,11,14-eicosatetraenoyl]-sn-glycerol
1-STEAROYL-2-ARACHIDONOYL-sn-GLYCEROL
1-十八酰基-2-([顺,顺,顺,顺]-5,8,11,14-二十碳四烯酰)-sn-甘油
2-花生四烯酰-1-硬脂酰-sn-甘油
1-硬脂酰-2-花生酰-sn-甘油
CAS Number
65914-84-3
MDL Number
MFCD00070361
Beilstein Number
2198923
PubChem SID
162091949
PubChem CID
5353266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5353266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.577784  H Acceptors
H Donor LogD (pH = 5.5) 13.222819 
LogD (pH = 7.4) 13.222819  Log P 13.222819 
Molar Refractivity 199.7713 cm3 Polarizability 77.4625 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 36 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble20 mg/mL, clear, colorless expand Show data source
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
in accordance for fatty acid composition expand Show data source
Shipped in
dry ice expand Show data source
Empirical Formula (Hill Notation)
C41H72O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158994 external link
Purity: 98%
Protein kinase C activator
Sigma Aldrich - 10920 external link
Other Notes
Incorporation into sn-1-stearoyl-2-arachidonyl phosphatidylinositol by Swiss 3T3 cells1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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