Mrv1652309102018502D
67 69 0 0 1 0 999 V2000
15.2168 -12.1986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5494 -11.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9619 -12.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8819 -12.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1369 -12.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4468 -13.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2139 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7566 -16.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3277 -16.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7850 -15.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 -15.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7850 -14.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 -14.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0705 -13.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4995 -12.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3725 -11.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7850 -12.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -11.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0705 -12.9395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3560 -12.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2139 -12.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8638 -12.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5139 -12.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0388 -11.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0388 -13.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6889 -11.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6889 -13.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0388 -12.5269 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.6889 -12.5269 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.0973 -11.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6519 -13.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8269 -14.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4769 -14.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6519 -14.4757 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.6519 -15.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0014 -11.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6146 -12.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3370 -11.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3290 -12.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6146 -13.3207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1575 -11.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0435 -12.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3291 -13.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0435 -13.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7579 -12.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9284 -16.2396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.6428 -17.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6428 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3573 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0718 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7863 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5007 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2152 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9297 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6442 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3586 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0731 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7876 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5020 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2165 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9310 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6454 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3599 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0743 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7889 -16.2396 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
8 48 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
48 50 1 0 0 0 0
50 49 2 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
65 66 1 0 0 0 0
66 67 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005303
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=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/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
> <INCHI_KEY>
SIARJEKBADXQJG-LFZQUHGESA-N
> <FORMULA>
C39H70N7O17P3S
> <MOLECULAR_WEIGHT>
1033.996
> <EXACT_MASS>
1033.376174075
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
106.39796564119672
> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
1.487446708852041
> <ALOGPS_LOGS>
-3.04
> <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>
245.8499
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stearoyl-coa
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005303
> <GENERIC_NAME>
Stearoyl-CoA
$$$$