Mrv1652309042000322D
75 77 0 0 1 0 999 V2000
12.6094 -1.4577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9420 -0.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3545 -2.2423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2745 -1.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5295 -2.2423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8394 -2.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8637 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6065 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1492 -5.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4348 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 -5.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4348 -4.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -3.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 -3.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8920 -2.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5900 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -2.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7486 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6065 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2565 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9065 -1.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4315 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4315 -2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 -2.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4315 -1.7861 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 -1.7861 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.4899 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0445 -2.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2195 -3.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8695 -3.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0445 -3.7348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.0445 -4.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3940 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0072 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7296 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7216 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0072 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5501 -0.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4361 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7217 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4361 -2.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1505 -1.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3210 -5.4987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0353 -6.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0353 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1801 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4656 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7511 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0367 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3222 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6077 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8933 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1788 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4644 -5.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7499 -5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8946 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6090 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3235 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0380 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7524 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4669 -5.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1814 -5.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8959 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6103 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3248 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0393 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7538 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4682 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1827 -5.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8972 -5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 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
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
8 48 1 0 0 0 0
48 50 1 0 0 0 0
50 49 2 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
57 56 1 0 0 0 0
58 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 1 0 0 0 0
50 60 1 0 0 0 0
51 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
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
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
56 55 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
M END
> <DATABASE_ID>
CDB004982
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
> <INCHI_KEY>
FHLYYFPJDVYWQH-CPIGOPAHSA-N
> <FORMULA>
C47H86N7O17P3S
> <MOLECULAR_WEIGHT>
1146.209
> <EXACT_MASS>
1145.501374587
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
123.71002173313691
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexacosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
4.87
> <JCHEM_LOGP>
5.043996028852043
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
282.6579
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cerotoyl-coa
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB004982
> <GENERIC_NAME>
Hexacosanoyl-CoA
$$$$