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{[(1R,2S,3R,4R,5R,6R)-4-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid amine
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ChemBase ID:
132929
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Molecular Formular:
C41H83NO16P2
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Molecular Mass:
908.042342
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Monoisotopic Mass:
907.51870884
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SMILES and InChIs
SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC.N
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)O.N
InChI:
InChI=1S/C41H80O16P2.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50;/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50);1H3/t33-,36-,37+,38-,39-,40+,41+;/m1./s1
InChIKey:
LVICQWVAYMJTST-LCJGNHTMSA-N
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Cite this record
CBID:132929 http://www.chembase.cn/molecule-132929.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(1R,2S,3R,4R,5R,6R)-4-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid amine
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IUPAC Traditional name
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[(1R,2S,3R,4R,5R,6R)-4-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid amine
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Synonyms
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L-α-Phosphatidyl-D-myo-inositol 4-monophosphate, dipalmitoyl ammonium salt
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MDL 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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1.078359
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H Acceptors
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11
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H Donor
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7
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LogD (pH = 5.5)
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4.064341
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LogD (pH = 7.4)
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2.9140902
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Log P
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8.87049
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Molar Refractivity
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221.4407 cm3
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Polarizability
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89.7429 Å3
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Polar Surface Area
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256.04 Å2
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Rotatable Bonds
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40
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
P7686
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Substrates Component of lipid signaling pathway; substrate for phosphatidylinositol 3-kinase and phosphatidylinositol-4-phosphate 5-kinase; shown to promote β-adrenergic receptor kinase phosphorylation of the β2-adrenergic receptor. |
PATENTS
PATENTS
PubChem Patent
Google Patent