CDP-DG(14:1(11Z)/18:0)
Mrv1652306201616512D
65 66 0 0 1 0 999 V2000
17.4451 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4838 -4.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5226 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4061 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5612 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7337 -5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3206 -5.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -4.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -5.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8027 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -4.1777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1992 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1589 -6.7486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8306 -6.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7371 -5.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0550 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1058 -5.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8357 -7.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1528 -7.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1017 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -3.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -4.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6976 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1119 -4.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4185 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7044 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9903 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2762 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5620 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8479 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1337 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4196 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8804 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3052 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5910 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8769 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1627 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4486 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7344 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0203 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5920 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
8 4 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
12 10 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 1 0 0 0
18 19 1 0 0 0 0
18 17 1 0 0 0 0
18 27 1 1 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
20 23 1 1 0 0 0
21 17 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
32 5 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
47 6 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 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 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB12167
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H79N3O15P2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-40(49)60-36(33-57-39(48)29-27-25-23-21-19-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h6,8,31-32,36-37,41-43,50-51H,3-5,7,9-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/b8-6-/t36-,37-,41+,42?,43-/m1/s1
> <INCHI_KEY>
SZNKSGYOVWATOY-OMIIYEBVSA-N
> <FORMULA>
C44H79N3O15P2
> <MOLECULAR_WEIGHT>
952.07
> <EXACT_MASS>
951.498642852
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
103.8908339942625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-(octadecanoyloxy)-3-[(11Z)-tetradec-11-enoyloxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
6.06
> <JCHEM_LOGP>
9.194828122000002
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2716255536258676
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511
> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
241.32710000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-(octadecanoyloxy)-3-[(11Z)-tetradec-11-enoyloxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB12167
> <GENERIC_NAME>
CDP-DG(14:1(11Z)/18:0)
$$$$