Mrv1652311071919382D
20 20 0 0 0 0 999 V2000
9998.231410000.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2304 9998.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.084710000.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.0857 9998.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9431 9999.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.9430 9998.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.6576 9998.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.3720 9998.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.3721 9999.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.657510000.2067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.657610001.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.372310001.4410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9999.960310002.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.087110001.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.784310002.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6575 9997.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.9428 9997.3209 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9999.3548 9996.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2280 9997.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.5308 9996.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 1 1 1 0 0 0
6 2 1 6 0 0 0
8 4 1 6 0 0 0
9 3 1 6 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
10 11 1 6 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
7 16 1 1 0 0 0
M END
> <DATABASE_ID>
YMDB00852
> <DATABASE_NAME>
YMDB
> <SMILES>
O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1
> <INCHI_KEY>
PELZSPZCXGTUMR-RTPHHQFDSA-N
> <FORMULA>
C6H14O12P2
> <MOLECULAR_WEIGHT>
340.1157
> <EXACT_MASS>
339.996048936
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
25.09971267523206
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.33
> <JCHEM_LOGP>
-4.029141714666666
> <ALOGPS_LOGS>
-1.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.4635394895369545
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8613145099702861
> <JCHEM_PKA_STRONGEST_BASIC>
-3.667896845422092
> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997
> <JCHEM_REFRACTIVITY>
57.520799999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00852
> <GENERIC_NAME>
1D-myo-inositol 1,4-bisphosphate
> <SYNONYMS>
1d-myo-inositol 1; 1D-myo-Inositol 1,4-bisphosphate; 1D-Myo-inositol 1,4-bisphosphic acid; 4-bisphosphate; D-myo-inositol 1,4-bisphosphate; D-MYO-INOSITOL-1,4-BISPHOSPHATE; inositol 1; inositol 1,4-bisphosphate; myo-inositol 1; myo-inositol 1,4-bisphosphate
$$$$