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64665-00-5 molecular structure
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[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphonic acid

ChemBase ID: 132225
Molecular Formular: C41H73O8P
Molecular Mass: 724.987281
Monoisotopic Mass: 724.50430593
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI:
InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1
InChIKey:
AXJKOPKPNZMCIN-GSEBOFAUSA-N

Cite this record

CBID:132225 http://www.chembase.cn/molecule-132225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphonic acid
IUPAC Traditional name
(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphonic acid
Synonyms
L-α-Phosphatidic acid, β-arachidonoyl-γ-stearoyl sodium salt
2-Arachidonoyl-1-stearoyl-sn-glycerol 3-phosphate
CAS Number
64665-00-5
PubChem SID
162226502
PubChem CID
5283529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P1293 external link Add to cart Please log in.
Data Source Data ID
PubChem 5283529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.317406  H Acceptors
H Donor LogD (pH = 5.5) 10.671595 
LogD (pH = 7.4) 9.649963  Log P 13.099253 
Molar Refractivity 210.6442 cm3 Polarizability 81.64963 Å3
Polar Surface Area 119.36 Å2 Rotatable Bonds 38 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
UN Number
1888 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
RID/ADR
UN 1888 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
10 mg/mL in chloroform expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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