Mrv1652309042000182D
27 28 0 0 1 0 999 V2000
0.7145 0.5560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.9685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.5560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.6815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.5560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -0.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -1.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.5560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 0.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 0.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 0.9689 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 1.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 1.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
3 1 1 0 0 0 0
10 1 1 0 0 0 0
13 2 1 6 0 0 0
3 4 1 6 0 0 0
5 3 1 0 0 0 0
5 6 1 1 0 0 0
7 5 1 0 0 0 0
7 8 1 6 0 0 0
9 7 1 0 0 0 0
10 9 1 0 0 0 0
9 11 1 1 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
21 13 1 0 0 0 0
14 15 1 6 0 0 0
16 14 1 0 0 0 0
16 17 1 1 0 0 0
18 16 1 0 0 0 0
18 19 1 6 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
20 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
26 22 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000263
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)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>
LABSPYBHMPDTEL-LIZSDCNHSA-N
> <FORMULA>
C12H23O14P
> <MOLECULAR_WEIGHT>
422.2764
> <EXACT_MASS>
422.082541956
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
35.55248902220106
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.42
> <JCHEM_LOGP>
-4.826940895000001
> <ALOGPS_LOGS>
-1.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.248730303005783
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936
> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997
> <JCHEM_REFRACTIVITY>
79.20959999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose 6-phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01124
> <GENERIC_NAME>
Trehalose 6-phosphate
$$$$