Mrv1652303302019472D
73 74 0 0 1 0 999 V2000
-10.7719 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9491 5.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0574 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9491 5.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3429 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2346 4.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6285 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2346 3.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9140 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5201 3.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1995 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5201 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4851 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8057 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0912 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3767 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3416 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6622 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9478 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2333 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5188 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8044 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7693 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0899 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3754 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 6.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 3.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 6.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 2.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6116 6.9664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1555 6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 7.7869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7184 7.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 7.2440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0005 7.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 6.8990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 7.7389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4854 7.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 1.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 3.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 8.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 8.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3361 8.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 5.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 4.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 4.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 6.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 2.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 3.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 5.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 2.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8579 6.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6281 4.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 4.6020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 5.3164 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 2.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 7.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 8.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 8.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 6.4738 0.0000 H 0 0 0 0 0 0 0 0 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
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
36 35 2 0 0 0 0
40 37 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 1 0 0 0
42 35 1 0 0 0 0
43 33 1 0 0 0 0
44 34 1 0 0 0 0
45 41 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
49 42 2 0 0 0 0
50 42 1 0 0 0 0
50 48 2 0 0 0 0
51 36 1 0 0 0 0
47 51 1 1 0 0 0
51 48 1 0 0 0 0
52 43 2 0 0 0 0
53 44 2 0 0 0 0
45 54 1 1 0 0 0
55 46 1 0 0 0 0
56 48 1 0 0 0 0
61 37 1 0 0 0 0
61 43 1 0 0 0 0
62 38 1 0 0 0 0
63 39 1 0 0 0 0
40 64 1 1 0 0 0
64 44 1 0 0 0 0
65 41 1 0 0 0 0
65 47 1 0 0 0 0
67 57 1 0 0 0 0
67 58 2 0 0 0 0
67 62 1 0 0 0 0
67 66 1 0 0 0 0
68 59 1 0 0 0 0
68 60 2 0 0 0 0
68 63 1 0 0 0 0
68 66 1 0 0 0 0
40 69 1 1 0 0 0
41 70 1 6 0 0 0
45 71 1 6 0 0 0
72 46 1 0 0 0 0
47 73 1 6 0 0 0
M END
> <DATABASE_ID>
FDB024173
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h14,16,35-36,40-41,45-47,54-55H,3-13,15,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45+,46?,47-/m1/s1
> <INCHI_KEY>
FBSLHTWQFOZAGL-KTSAPKHVSA-N
> <FORMULA>
C48H87N3O15P2
> <MOLECULAR_WEIGHT>
1008.163
> <EXACT_MASS>
1007.561242153
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
112.56712160586389
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-(octadec-11-enoyloxy)-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
7.02
> <JCHEM_LOGP>
11.049750335861713
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3455136300308417
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.553078641797392
> <JCHEM_PKA_STRONGEST_BASIC>
1.7769640264507989
> <JCHEM_POLAR_SURFACE_AREA>
264.25999999999993
> <JCHEM_REFRACTIVITY>
271.14360000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy((2R)-2-(octadec-11-enoyloxy)-3-(octadecanoyloxy)propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024173
> <GENERIC_NAME>
CDP-DG(18:0/18:1(11Z))
$$$$