Mrv1652309042000322D
68 70 0 0 1 0 999 V2000
38.8467 -8.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8467 -9.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7886 -8.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7305 -8.6388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.7305 -9.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7886 -10.2703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.8123 -8.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.1730 -9.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8123 -10.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.7886 -7.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.3578 -12.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
36.1086 -12.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7226 -11.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.7332 -10.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.7762 -11.3583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
37.3506 -13.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.0642 -13.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.7146 -10.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5401 -10.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.9862 -12.8186 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
34.9862 -11.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0900 -13.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5947 -13.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6159 -9.9800 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
33.6159 -9.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6638 -10.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.2244 -10.9742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7396 -10.0080 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
31.7396 -9.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7874 -10.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3481 -11.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9206 -10.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6325 -10.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3495 -10.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0614 -10.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7784 -10.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4903 -10.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2073 -10.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9192 -10.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6362 -10.0614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.3532 -10.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0702 -10.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8746 -11.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8674 -11.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9142 -11.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2102 -9.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0776 -9.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0564 -11.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2036 -10.4343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3614 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0757 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7902 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5046 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2190 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9334 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6419 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3504 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0648 -10.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7793 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4937 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2081 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9225 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6374 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3519 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0663 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7807 -10.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4892 -10.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4892 -9.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 2 1 0 0 0 0
1 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
3 10 1 0 0 0 0
11 12 1 1 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 11 1 1 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
15 9 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
20 17 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
24 25 2 0 0 0 0
24 19 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
28 29 2 0 0 0 0
28 26 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
30 42 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
39 45 2 0 0 0 0
40 46 1 6 0 0 0
40 47 1 1 0 0 0
35 48 2 0 0 0 0
32 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 2 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 2 0 0 0 0
57 56 1 0 0 0 0
58 57 1 0 0 0 0
59 58 2 0 0 0 0
60 59 1 0 0 0 0
61 60 1 0 0 0 0
62 61 1 0 0 0 0
63 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 1 0 0 0 0
66 65 1 0 0 0 0
67 66 1 0 0 0 0
68 67 2 0 0 0 0
49 67 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005308
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C39H64N7O17P3S/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/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32+,33?,34+,38-/m1/s1
> <INCHI_KEY>
OMKFKBGZHNJNEX-QJTDXEISSA-N
> <FORMULA>
C39H64N7O17P3S
> <MOLECULAR_WEIGHT>
1027.948
> <EXACT_MASS>
1027.329223883
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
97.82238586406274
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
2.84
> <JCHEM_LOGP>
0.40168173885203867
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761868
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
249.19970000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005308
> <GENERIC_NAME>
α-Linolenoyl-CoA
$$$$