Mrv0541 08131209052D
38 38 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 1 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 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 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0164 3.1895 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8414 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4454 0.7145 0.0000 O 0 5 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
0.1105 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.5395 2.0625 0.0000 O 0 5 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
2.1434 -2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0164 -2.3645 0.0000 O 0 5 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 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.0164 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.8414 -0.7145 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
1.4289 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
-0.7145 2.0625 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
-1.4289 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 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
7 1 1 0 0 0 0
2 23 1 1 0 0 0
3 24 1 1 0 0 0
4 25 1 1 0 0 0
5 26 1 6 0 0 0
27 6 1 0 0 0 0
28 8 1 0 0 0 0
28 9 1 0 0 0 0
28 10 2 0 0 0 0
28 23 1 0 0 0 0
29 11 1 0 0 0 0
29 12 1 0 0 0 0
29 13 2 0 0 0 0
29 24 1 0 0 0 0
30 14 1 0 0 0 0
30 15 1 0 0 0 0
30 16 2 0 0 0 0
30 25 1 0 0 0 0
31 17 1 0 0 0 0
31 18 1 0 0 0 0
31 19 2 0 0 0 0
31 26 1 0 0 0 0
32 20 1 0 0 0 0
32 21 1 0 0 0 0
32 22 2 0 0 0 0
32 27 1 0 0 0 0
33 1 1 0 0 0 0
2 34 1 6 0 0 0
3 35 1 6 0 0 0
4 36 1 6 0 0 0
5 37 1 1 0 0 0
38 6 1 0 0 0 0
M CHG 8 8 -1 9 -1 11 -1 12 -1 14 -1 15 -1 17 -1 18 -1
M CHG 2 20 -1 21 -1
M END
> <DATABASE_ID>
M2MDB000613
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]C1(O)[C@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)C([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4-,5-,6?/m0/s1
> <INCHI_KEY>
CTPQAXVNYGZUAJ-LXOASSSBSA-D
> <FORMULA>
C6H7O21P5
> <MOLECULAR_WEIGHT>
569.976
> <EXACT_MASS>
569.816789846
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
35.61166486195795
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-10
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
> <ALOGPS_LOGP>
0.44
> <JCHEM_LOGP>
-4.399839808666667
> <ALOGPS_LOGS>
-1.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10
> <JCHEM_PKA>
0.6363247192687775
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1881270613850381
> <JCHEM_POLAR_SURFACE_AREA>
382.3300000000001
> <JCHEM_REFRACTIVITY>
78.92250000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.15e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04108
> <GENERIC_NAME>
1-Myo-inositol 1,2,3,4,5-pentakisphosphate
$$$$