Mrv1652305062021452D
27 28 0 0 1 0 999 V2000
0.8113 8.7052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 8.0921 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8724 7.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 8.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 7.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 6.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 6.0812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3349 5.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8870 4.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6320 3.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1841 3.2858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8515 2.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 2.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7716 2.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2866 1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 2.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2680 3.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 0.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5431 3.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 4.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2460 4.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9489 5.6397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7558 5.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 6.2528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6518 7.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 1 0 0 0
13 18 1 1 0 0 0
18 19 1 0 0 0 0
11 20 1 6 0 0 0
20 21 1 0 0 0 0
9 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
7 26 1 0 0 0 0
26 27 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001042
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
> <INCHI_KEY>
WQQSIXKPRAUZJL-UGDNZRGBSA-N
> <FORMULA>
C12H23O14P
> <MOLECULAR_WEIGHT>
422.2764
> <EXACT_MASS>
422.082541956
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
35.664440139379714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.75
> <JCHEM_LOGP>
-4.652400995000001
> <ALOGPS_LOGS>
-1.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.248729452152043
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229083531744251
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558260660636853
> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997
> <JCHEM_REFRACTIVITY>
79.647
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.90e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sucrose-6-phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20196
> <GENERIC_NAME>
Sucrose-6-phosphate
$$$$