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[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphonic acid
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ChemBase ID:
132225
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Molecular Formular:
C41H73O8P
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Molecular Mass:
724.987281
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Monoisotopic Mass:
724.50430593
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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
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Cite this record
CBID:132225 http://www.chembase.cn/molecule-132225.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphonic acid
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IUPAC Traditional name
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(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphonic acid
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Synonyms
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L-α-Phosphatidic acid, β-arachidonoyl-γ-stearoyl sodium salt
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2-Arachidonoyl-1-stearoyl-sn-glycerol 3-phosphate
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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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1.317406
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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10.671595
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LogD (pH = 7.4)
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9.649963
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Log P
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13.099253
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Molar Refractivity
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210.6442 cm3
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Polarizability
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81.64963 Å3
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Polar Surface Area
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119.36 Å2
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Rotatable Bonds
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38
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent