4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C15H22O14
PTK: 426.3268
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H22O14
Phân tử khối
426.3268
Monoisotopic mass
426.100955412
InChI
InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12-,13+,15+/m1/s1
InChI Key
InChIKey=GZJXZKGVHLWBOW-RJABHKQUSA-N
IUPAC Name
(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid
Traditional IUPAC Name
(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILES
C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
Độ hòa tan
9.41e+01 g/l
logP
-2.9
logS
-0.66
pKa (strongest acidic)
2.63
pKa (Strongest Basic)
-3.7
PSA
221.9 Å2
Refractivity
81.73 m3·mol-1
Polarizability
37.59 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
14
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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