Mrv1533007131514092D
81 83 0 0 1 0 999 V2000
1.7110 22.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3051 21.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6751 21.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 22.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 23.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 23.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 23.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5561 23.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 23.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 22.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 22.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 21.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 21.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 21.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 21.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5387 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1803 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3572 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7156 21.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3132 25.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6184 22.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7729 27.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2721 28.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8925 22.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0831 26.1462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7687 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 21.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6051 28.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4161 26.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7754 25.6975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3618 20.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4018 28.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3923 27.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5918 20.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1198 26.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4901 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6146 29.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1271 21.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9502 21.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9857 28.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9762 27.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9128 28.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5685 27.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0208 23.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6404 20.2193 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4324 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2132 26.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0034 20.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4635 19.7748 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.6779 25.1153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.5778 23.7323 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
15.4364 23.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7113 23.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1186 25.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3316 23.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7017 23.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1849 25.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3884 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2959 26.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8194 24.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6450 24.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1279 24.4238 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.4149 24.7386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.5167 23.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9456 21.4788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 23.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 24.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 24.8127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8555 24.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 23.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 21.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9976 25.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5884 25.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7315 26.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7202 21.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9403 26.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
6 5 2 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
21 20 1 0 0 0 0
23 22 1 0 0 0 0
29 19 1 0 0 0 0
29 24 1 0 0 0 0
30 25 1 1 0 0 0
31 20 1 0 0 0 0
32 24 1 0 0 0 0
35 30 1 0 0 0 0
35 34 1 0 0 0 0
37 33 2 0 0 0 0
38 33 1 0 0 0 0
39 36 1 0 0 0 0
40 34 1 0 0 0 0
41 2 1 0 0 0 0
41 3 1 0 0 0 0
41 26 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 22 1 4 0 0 0
43 31 2 0 0 0 0
44 21 1 4 0 0 0
44 39 2 0 0 0 0
45 27 2 0 0 0 0
45 37 1 0 0 0 0
46 27 1 0 0 0 0
46 38 2 0 0 0 0
47 28 2 0 0 0 0
47 33 1 0 0 0 0
48 28 1 0 0 0 0
48 38 1 0 0 0 0
40 48 1 1 0 0 0
49 29 2 0 0 0 0
50 31 1 0 0 0 0
51 32 2 0 0 0 0
34 52 1 6 0 0 0
36 53 1 6 0 0 0
54 39 1 0 0 0 0
62 25 1 0 0 0 0
63 26 1 0 0 0 0
64 30 1 0 0 0 0
64 40 1 0 0 0 0
35 65 1 1 0 0 0
67 55 1 0 0 0 0
67 56 1 0 0 0 0
67 57 2 0 0 0 0
67 65 1 0 0 0 0
68 58 1 0 0 0 0
68 59 2 0 0 0 0
68 62 1 0 0 0 0
68 66 1 0 0 0 0
69 60 1 0 0 0 0
69 61 2 0 0 0 0
69 63 1 0 0 0 0
69 66 1 0 0 0 0
70 23 1 0 0 0 0
70 32 1 0 0 0 0
71 5 1 0 0 0 0
72 6 1 0 0 0 0
73 8 1 0 0 0 0
74 9 1 0 0 0 0
75 11 1 0 0 0 0
76 12 1 0 0 0 0
30 77 1 6 0 0 0
34 78 1 1 0 0 0
35 79 1 1 0 0 0
36 80 1 6 0 0 0
40 81 1 6 0 0 0
M CHG 4 50 -1 54 -1 55 -1 56 -1
M END
> <DATABASE_ID>
FDB030456
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
> <INCHI_KEY>
DFYFQQXXTCLFNG-UBQHHBPXSA-J
> <FORMULA>
C41H62N7O18P3S
> <MOLECULAR_WEIGHT>
1065.96
> <EXACT_MASS>
1065.310684672
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
103.44767914958769
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
> <ALOGPS_LOGP>
3.92
> <JCHEM_LOGP>
2.2189149219580986
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8950283686989895
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199574831518355
> <JCHEM_PKA_STRONGEST_BASIC>
4.884945056929695
> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006
> <JCHEM_REFRACTIVITY>
278.9955000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030456
> <GENERIC_NAME>
3-oxo-eicosatrienoyl-CoA
$$$$