Mrv0541 02231219492D
60 62 0 0 1 0 999 V2000
21.1724 -5.6674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8954 -5.3360 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.4698 -6.3588 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.8911 -6.2119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3786 -7.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3424 -5.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 -7.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8014 -6.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4485 -4.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2833 -4.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1380 -5.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5076 -5.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6442 -6.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9535 -7.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9860 -5.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9035 -7.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2279 -5.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5542 -6.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4021 -5.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2449 -5.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4317 -6.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0104 -6.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 -8.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 -10.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -8.6912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -9.9287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -11.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2401 -6.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0828 -6.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5959 -6.7332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1099 -7.3998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3800 -6.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5936 -8.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0484 -6.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -9.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8188 -9.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -9.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0655 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -10.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8187 -6.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3125 -6.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4025 -5.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7287 -7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 -9.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4869 -6.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9083 -6.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6614 -6.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4366 -5.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1897 -5.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7683 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8580 -5.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0152 -5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3297 -5.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6110 -5.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3469 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2793 -4.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7511 -5.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5938 -5.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5042 -6.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9256 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
30 6 1 6 0 0 0
31 7 1 6 0 0 0
8 34 1 0 0 0 0
13 41 1 0 0 0 0
16 40 1 0 0 0 0
19 45 2 0 0 0 0
20 53 2 0 0 0 0
21 55 2 0 0 0 0
22 60 2 0 0 0 0
33 23 1 1 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 36 2 0 0 0 0
24 37 1 0 0 0 0
25 35 2 0 0 0 0
25 44 1 0 0 0 0
26 39 1 0 0 0 0
26 44 2 0 0 0 0
27 39 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 53 1 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 1 0 0 0
35 37 1 0 0 0 0
37 39 2 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
38 42 1 0 0 0 0
38 43 1 0 0 0 0
40 45 1 0 0 0 0
46 47 1 0 0 0 0
47 53 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
49 51 1 0 0 0 0
50 52 1 0 0 0 0
51 54 1 0 0 0 0
52 55 1 0 0 0 0
54 56 1 0 0 0 0
55 58 1 0 0 0 0
57 59 1 0 0 0 0
58 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023258
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1
> <INCHI_KEY>
AZCVXMAPLHSIKY-BOJFXZHGSA-N
> <FORMULA>
C31H52N7O18P3S
> <MOLECULAR_WEIGHT>
935.767
> <EXACT_MASS>
935.230238121
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
85.79199249983307
> <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(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-3.8299777323679947
> <ALOGPS_LOGS>
-2.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045157335392
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816
> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896
> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999
> <JCHEM_REFRACTIVITY>
209.73510000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023258
> <GENERIC_NAME>
3-Oxodecanoyl-CoA
$$$$