Mrv0541 02231219232D
59 61 0 0 1 0 999 V2000
25.9758 -8.4145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.6986 -8.0832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.2730 -9.1059 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.6943 -8.9591 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.1818 -10.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1455 -8.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0880 -10.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6046 -9.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2517 -7.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0864 -7.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9412 -8.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3107 -8.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4475 -9.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7567 -9.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7892 -8.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7068 -10.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0312 -8.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3574 -9.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2054 -8.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0482 -7.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8138 -9.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1405 -11.5995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1405 -12.9273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6453 -11.4383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9308 -12.6759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6453 -13.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0434 -9.3390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8861 -9.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3990 -9.4803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9130 -10.1469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1832 -9.7367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3967 -10.8153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8515 -9.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3598 -11.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6219 -12.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3598 -12.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8688 -9.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6453 -13.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6219 -9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1157 -8.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2057 -8.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5319 -9.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9308 -11.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2902 -9.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7116 -8.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4647 -9.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1330 -8.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9931 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6614 -7.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2400 -7.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4145 -8.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5717 -8.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5544 -8.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0828 -7.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3075 -8.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8186 -8.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1503 -8.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3972 -8.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7289 -8.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 55 1 0 0 0 0
1 59 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 31 1 0 0 0 0
5 32 1 0 0 0 0
29 6 1 6 0 0 0
30 7 1 6 0 0 0
8 33 1 0 0 0 0
13 40 1 0 0 0 0
39 16 1 6 0 0 0
19 44 2 0 0 0 0
20 47 2 0 0 0 0
21 59 2 0 0 0 0
32 22 1 1 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 35 2 0 0 0 0
23 36 1 0 0 0 0
24 34 2 0 0 0 0
24 43 1 0 0 0 0
25 38 1 0 0 0 0
25 43 2 0 0 0 0
26 38 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 47 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 1 0 0 0
34 36 1 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
37 42 1 0 0 0 0
39 44 1 0 0 0 0
45 46 1 0 0 0 0
46 47 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 56 1 0 0 0 0
53 55 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022862
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC\C=C\CC(=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=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1
> <INCHI_KEY>
CQGVNMQHZQJNII-ZJZQAHHTSA-N
> <FORMULA>
C31H52N7O17P3S
> <MOLECULAR_WEIGHT>
919.768
> <EXACT_MASS>
919.235323499
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
85.92367670532549
> <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)-2-({[({[(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
-3.5246160246330205
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.67877117985815
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
210.1585000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-trans-decenoyl-coa
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022862
> <GENERIC_NAME>
trans-3-Decenoyl-CoA
$$$$