sodium (2R)-1-(octadecanoyloxy)-3-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl octadecanoate|sodium (2R)-1-(octadecanoyloxy)-3-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-p...

General Information

Structure

Molecular Formula

C₄₅H₈₆NaO₁₃P

Molecular Mass

889.120071

Exact Mass

888.57037372

Charge

InChI

InChI=1S/C45H87O13P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54);/q;+1/p-1/t37-,40-,41-,42+,43-,44-,45-;/m1./s1

InChIKey

OSYCDGBQPGKSOV-GJCFFWOHSA-M

Canonic Smiles

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-].[Na+]

Isomeric Smiles

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]

Calculated Properties

JChem

Acid pKa

1.8332553

H Acceptors

H Donor

LogD (pH = 5.5)

8.417542

LogD (pH = 7.4)

8.396206

Log P

10.77233

Molar Refractivity

227.8501

Polarizability

92.577034

Polar Surface Area

212.34

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

sodium (2R)-1-(octadecanoyloxy)-3-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl octadecanoate

IUPAC name

sodium (2R)-1-(octadecanoyloxy)-3-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl octadecanoate

Synonyms

L-α-Phosphatidylinositol sodium salt from Glycine max (soybean)1,2-二酰基-sn-甘油-3-磷酸基-(1-D-myo-肌醇)L-α-磷脂酰肌醇钠盐来源于大豆L-α-磷脂酰肌醇钠盐PIPtdInsPhosphatidylinositol sodium saltL-α-Phosphatidylinositol sodium salt

Names and Identifiers

Registration numbers

MDL Number

Beilstein Number

PubChem CID

PubChem SID

Registration numbers

Properties