Mrv1652305221921032D
67 69 0 0 0 0 999 V2000
-2.6168 25.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2121 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5621 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 24.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 23.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 22.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 22.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 21.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5279 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5292 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2437 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3858 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6713 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5305 25.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3871 22.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7018 28.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0612 28.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2450 26.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3670 29.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5507 26.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 25.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3871 20.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1206 29.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2807 28.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6726 20.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1382 27.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3871 21.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2069 30.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1003 20.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9582 20.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7881 28.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9482 27.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6133 29.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4737 28.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 19.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 21.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3712 26.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1016 20.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6726 19.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0051 25.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1091 23.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9440 24.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2285 23.9235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4035 25.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9266 23.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2766 23.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5305 25.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1016 22.5755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3312 27.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1702 25.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1016 24.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5571 24.5934 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.8160 24.6380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.1016 23.4005 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 20.1005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 21.7505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 20.1005 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 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 10 1 0 0 0 0
12 11 1 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
19 18 1 0 0 0 0
21 20 1 0 0 0 0
26 22 1 0 0 0 0
27 18 1 0 0 0 0
28 17 1 0 0 0 0
31 26 1 0 0 0 0
31 30 1 0 0 0 0
33 29 2 0 0 0 0
34 29 1 0 0 0 0
35 32 1 0 0 0 0
36 30 1 0 0 0 0
37 2 1 0 0 0 0
37 3 1 0 0 0 0
37 23 1 0 0 0 0
37 32 1 0 0 0 0
38 33 1 0 0 0 0
39 20 1 4 0 0 0
39 27 2 0 0 0 0
40 19 1 4 0 0 0
40 35 2 0 0 0 0
41 24 2 0 0 0 0
41 33 1 0 0 0 0
42 24 1 0 0 0 0
42 34 2 0 0 0 0
43 25 2 0 0 0 0
43 29 1 0 0 0 0
44 25 1 0 0 0 0
44 34 1 0 0 0 0
44 36 1 0 0 0 0
45 27 1 0 0 0 0
46 28 2 0 0 0 0
47 30 1 0 0 0 0
48 32 1 0 0 0 0
49 35 1 0 0 0 0
57 22 1 0 0 0 0
58 23 1 0 0 0 0
59 26 1 0 0 0 0
59 36 1 0 0 0 0
60 31 1 0 0 0 0
62 50 1 0 0 0 0
62 51 1 0 0 0 0
62 52 2 0 0 0 0
62 60 1 0 0 0 0
63 53 1 0 0 0 0
63 54 2 0 0 0 0
63 57 1 0 0 0 0
63 61 1 0 0 0 0
64 55 1 0 0 0 0
64 56 2 0 0 0 0
64 58 1 0 0 0 0
64 61 1 0 0 0 0
65 21 1 0 0 0 0
65 28 1 0 0 0 0
66 9 1 0 0 0 0
67 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023321
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+
> <INCHI_KEY>
QBYOCCWNZAOZTL-MDZDMXLPSA-N
> <FORMULA>
C37H64N7O17P3S
> <MOLECULAR_WEIGHT>
1003.927
> <EXACT_MASS>
1003.329223883
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
99.51596405003096
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
0.49865842963956714
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8864429258961048
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989
> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740966
> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007
> <JCHEM_REFRACTIVITY>
238.80790000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.54e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023321
> <GENERIC_NAME>
Palmitelaidoyl-CoA
$$$$