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{[(1S,2R,3R,4R,5R,6R)-3-({[(2R)-2,3-bis(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
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ChemBase ID:
131289
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Molecular Formular:
C25H48O16P2
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Molecular Mass:
666.586542
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Monoisotopic Mass:
666.24175872
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SMILES and InChIs
SMILES:
CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC
Canonical SMILES:
CCCCCCCC(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)COC(=O)CCCCCCC
InChI:
InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
InChIKey:
LKXJHTKDXMQMDM-DICZBTHZSA-N
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Cite this record
CBID:131289 http://www.chembase.cn/molecule-131289.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(1S,2R,3R,4R,5R,6R)-3-({[(2R)-2,3-bis(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
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IUPAC Traditional name
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[(1S,2R,3R,4R,5R,6R)-3-{[(2R)-2,3-bis(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
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Synonyms
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L-α-Phosphatidyl-D-myo-inositol 5-monophosphate, dioctanoyl
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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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1.0756804
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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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-3.0493371
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LogD (pH = 7.4)
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-4.201855
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Log P
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1.7573912
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Molar Refractivity
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147.8247 cm3
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Polarizability
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60.623486 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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24
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent