Mrv0541 08091208222D
37 38 0 0 0 0 999 V2000
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 5.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 3.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 4.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 5.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 5.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 2.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 4.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 6 0 0 0
4 2 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 1 1 0 0 0 0
5 14 1 6 0 0 0
6 15 1 1 0 0 0
7 16 1 6 0 0 0
8 17 1 1 0 0 0
9 18 1 6 0 0 0
11 19 1 6 0 0 0
23 2 1 0 0 0 0
24 3 1 0 0 0 0
24 11 1 0 0 0 0
25 4 1 0 0 0 0
25 12 1 0 0 0 0
10 26 1 1 0 0 0
12 26 1 1 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
27 22 2 0 0 0 0
27 23 1 0 0 0 0
3 28 1 1 0 0 0
4 29 1 6 0 0 0
5 30 1 1 0 0 0
6 31 1 6 0 0 0
7 32 1 1 0 0 0
8 33 1 6 0 0 0
9 34 1 1 0 0 0
10 35 1 6 0 0 0
11 36 1 1 0 0 0
12 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0031697
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
> <INCHI_KEY>
ITPHOIFCAFNCLL-QRZGKKJRSA-N
> <FORMULA>
C12H23O14P
> <MOLECULAR_WEIGHT>
422.2764
> <EXACT_MASS>
422.082541956
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
35.700212379013095
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.42
> <JCHEM_LOGP>
-4.826940895
> <ALOGPS_LOGS>
-1.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.248732816920882
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395
> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995
> <JCHEM_REFRACTIVITY>
79.2096
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.07e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$