Mrv1652307092016372D
28 28 0 0 0 0 999 V2000
-1.4287 -0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 0.4131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7160 -0.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0013 -0.8243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7131 -0.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7132 0.4131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0014 0.8259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0013 1.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 2.0603 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 2.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 1.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 2.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -0.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -1.6473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 -1.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 -2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 -2.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -1.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -2.0604 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 -2.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -1.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -2.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 0.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4273 1.6508 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.2503 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 2.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 2.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
4 1 1 6 0 0 0
7 2 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
8 9 1 6 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
6 14 1 6 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
5 19 1 1 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
3 24 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022475
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+
> <INCHI_KEY>
ZAWIXNGTTZTBKV-JMVOWJSSSA-N
> <FORMULA>
C6H16O18P4
> <MOLECULAR_WEIGHT>
500.0755
> <EXACT_MASS>
499.928709756
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
33.682517392521454
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.45
> <JCHEM_LOGP>
-4.2762737773333335
> <ALOGPS_LOGS>
-1.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA>
0.7888942306067932
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3517604435120556
> <JCHEM_POLAR_SURFACE_AREA>
307.49999999999994
> <JCHEM_REFRACTIVITY>
79.26659999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2s,3S,4S,5r,6R)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022475
> <GENERIC_NAME>
1D-Myo-inositol 1,3,4,6-tetrakisphosphate
$$$$