Mrv1652305221919572D
36 36 0 0 0 0 999 V2000
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 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
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 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
2.1434 -0.4125 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
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
25 1 1 0 0 0 0
26 2 1 0 0 0 0
27 3 1 0 0 0 0
28 4 1 0 0 0 0
29 5 1 0 0 0 0
30 6 1 0 0 0 0
31 7 1 0 0 0 0
31 8 1 0 0 0 0
31 9 2 0 0 0 0
31 25 1 0 0 0 0
32 10 1 0 0 0 0
32 11 1 0 0 0 0
32 12 2 0 0 0 0
32 26 1 0 0 0 0
33 13 1 0 0 0 0
33 14 1 0 0 0 0
33 15 2 0 0 0 0
33 27 1 0 0 0 0
34 16 1 0 0 0 0
34 17 1 0 0 0 0
34 18 2 0 0 0 0
34 28 1 0 0 0 0
35 19 1 0 0 0 0
35 20 1 0 0 0 0
35 21 2 0 0 0 0
35 29 1 0 0 0 0
36 22 1 0 0 0 0
36 23 1 0 0 0 0
36 24 2 0 0 0 0
36 30 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000507
> <DATABASE_NAME>
M2MDB
> <SMILES>
OP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
> <INCHI_KEY>
IMQLKJBTEOYOSI-UHFFFAOYSA-N
> <FORMULA>
C6H18O24P6
> <MOLECULAR_WEIGHT>
660.0353
> <EXACT_MASS>
659.861370576
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
42.7084109516151
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.11
> <JCHEM_LOGP>
-4.52340584
> <ALOGPS_LOGS>
-1.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12
> <JCHEM_PKA>
0.5855923317656591
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432375060866935
> <JCHEM_POLAR_SURFACE_AREA>
400.56000000000006
> <JCHEM_REFRACTIVITY>
101.0124
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phytic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB03502
> <GENERIC_NAME>
Myo-inositol hexakisphosphate
$$$$