Home > Compound List > Compound details
1241726-12-4 molecular structure
click picture or here to close

sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(docos-13-enoyloxy)propan-2-yl docos-13-enoate

ChemBase ID: 154531
Molecular Formular: C50H94NaO10P
Molecular Mass: 909.238891
Monoisotopic Mass: 908.64823012
SMILES and InChIs

SMILES:
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.[Na+]
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC(CO)O)[O-].[Na+]
InChI:
InChI=1S/C50H95O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,47-48,51-52H,3-16,21-46H2,1-2H3,(H,55,56);/q;+1/p-1/t47?,48-;/m1./s1
InChIKey:
VJDPRCROKYHMQL-XXLITAFFSA-M

Cite this record

CBID:154531 http://www.chembase.cn/molecule-154531.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(docos-13-enoyloxy)propan-2-yl docos-13-enoate
IUPAC Traditional name
sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(docos-13-enoyloxy)propan-2-yl docos-13-enoate
Synonyms
1,2-Di(13E-docosenoyl)-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt
1,2-Dierucoyl-sn-glycero-3-phosphoglycerol sodium salt
L-α-Phosphatidyl-DL-glycerol, dierucoyl sodium salt
PG(22:1(13E)/22:1(13E))
1,2-Dierucoyl-sn-glycero-3-phospho-rac-(1-glycerol) sodium salt
CAS Number
1241726-12-4
PubChem SID
162248670
PubChem CID
71311892

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00259 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8907738  H Acceptors
H Donor LogD (pH = 5.5) 13.1962185 
LogD (pH = 7.4) 13.171951  Log P 15.548032 
Molar Refractivity 251.6324 cm3 Polarizability 100.09277 Å3
Polar Surface Area 151.65 Å2 Rotatable Bonds 50 
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
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (as erucic acid, GC) expand Show data source
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C50H94NaO10P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle