1,2-Diacyl-Sn-Glycero-3-Phosphoinositol
Thuốc Gốc
Small Molecule
CTHH: C43H80O13P
PTK: 836.0613
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
836.0613
Monoisotopic mass
835.533654158
InChI
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41+,42-,43-/m0/s1
InChI Key
InChIKey=PDLAMJKMOKWLAJ-KGUAWZMVSA-M
IUPAC Name
(2S)-1-(hexadecanoyloxy)-3-{[(S)-((1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato)]oxy}propan-2-yl (9E)-octadec-9-enoate
Traditional IUPAC Name
(2S)-1-(hexadecanoyloxy)-3-{[(S)-((1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato)]oxy}propan-2-yl (9E)-octadec-9-enoate
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC
Độ hòa tan
8.01e-04 g/l
logP
9.52
logS
-6
pKa (strongest acidic)
1.83
pKa (Strongest Basic)
-3.6
PSA
212.34 Å2
Refractivity
219.76 m3·mol-1
Polarizability
98.83 Å3
Rotatable Bond Count
39
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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