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sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(docos-13-enoyloxy)propan-2-yl docos-13-enoate
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ChemBase ID:
154531
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Molecular Formular:
C50H94NaO10P
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Molecular Mass:
909.238891
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Monoisotopic Mass:
908.64823012
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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
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Cite this record
CBID:154531 http://www.chembase.cn/molecule-154531.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(docos-13-enoyloxy)propan-2-yl docos-13-enoate
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IUPAC Traditional name
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sodium (2R)-1-[(2,3-dihydroxypropyl phosphonato)oxy]-3-(docos-13-enoyloxy)propan-2-yl docos-13-enoate
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Synonyms
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1,2-Di(13E-docosenoyl)-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt
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1,2-Dierucoyl-sn-glycero-3-phosphoglycerol sodium salt
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L-α-Phosphatidyl-DL-glycerol, dierucoyl sodium salt
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PG(22:1(13E)/22:1(13E))
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1,2-Dierucoyl-sn-glycero-3-phospho-rac-(1-glycerol) sodium salt
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8907738
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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13.1962185
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LogD (pH = 7.4)
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13.171951
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Log P
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15.548032
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Molar Refractivity
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251.6324 cm3
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Polarizability
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100.09277 Å3
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Polar Surface Area
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151.65 Å2
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Rotatable Bonds
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50
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent