Mrv1652307191823362D
69 69 0 0 0 0 999 V2000
-10.0025 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5736 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8591 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -1.4437 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 -1.4437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.0012 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.6812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -3.5062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5723 -3.9187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8578 -3.5062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8578 -2.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5723 -2.2687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5723 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.4437 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -1.4437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1434 -0.6187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1434 -3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.5062 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -4.2207 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7144 -3.0937 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5723 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8591 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5736 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0025 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5736 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8591 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 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 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 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
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 1 0 0 0
33 36 1 6 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
32 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
31 46 1 6 0 0 0
30 47 1 6 0 0 0
22 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
M CHG 5 27 -1 39 -1 40 -1 44 -1 45 -1
M END
> <DATABASE_ID>
YMDB00133
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39?,42-,43+,44+,45-,46-,47-/m1/s1
> <INCHI_KEY>
CNWINRVXAYPOMW-WJUYXORRSA-I
> <FORMULA>
C47H80O19P3
> <MOLECULAR_WEIGHT>
1042.048
> <EXACT_MASS>
1041.450664914
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
111.21625374799956
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-5
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
6.52
> <JCHEM_LOGP>
9.966649190666669
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.2072584645996232
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.626767162474474
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793
> <JCHEM_POLAR_SURFACE_AREA>
316.72
> <JCHEM_REFRACTIVITY>
258.77750000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e-02 g/l
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00133
> <GENERIC_NAME>
Phosphatidylinositol 4,5-bisphosphate
$$$$