Mrv0541 08131209252D
63 65 0 0 0 0 999 V2000
3.0038 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7133 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 14.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8935 9.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8999 9.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
14 1 1 0 0 0 0
14 8 1 0 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 1 0 0 0
17 4 1 0 0 0 0
18 9 1 0 0 0 0
21 16 1 0 0 0 0
21 20 1 0 0 0 0
23 19 2 0 0 0 0
24 19 1 0 0 0 0
25 22 1 0 0 0 0
26 20 1 0 0 0 0
27 2 1 0 0 0 0
27 3 1 0 0 0 0
27 11 1 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 6 1 4 0 0 0
29 17 2 0 0 0 0
30 5 1 4 0 0 0
30 25 2 0 0 0 0
31 12 2 0 0 0 0
31 23 1 0 0 0 0
32 12 1 0 0 0 0
32 24 2 0 0 0 0
33 13 2 0 0 0 0
33 19 1 0 0 0 0
34 13 1 0 0 0 0
34 24 1 0 0 0 0
26 34 1 1 0 0 0
35 14 2 0 0 0 0
36 15 1 0 0 0 0
37 17 1 0 0 0 0
38 18 2 0 0 0 0
20 39 1 6 0 0 0
22 40 1 6 0 0 0
41 25 1 0 0 0 0
49 10 1 0 0 0 0
50 11 1 0 0 0 0
51 16 1 0 0 0 0
51 26 1 0 0 0 0
21 52 1 6 0 0 0
54 42 1 0 0 0 0
54 43 1 0 0 0 0
54 44 2 0 0 0 0
54 52 1 0 0 0 0
55 45 1 0 0 0 0
55 46 2 0 0 0 0
55 49 1 0 0 0 0
55 53 1 0 0 0 0
56 47 1 0 0 0 0
56 48 2 0 0 0 0
56 50 1 0 0 0 0
56 53 1 0 0 0 0
57 7 1 0 0 0 0
57 18 1 0 0 0 0
58 15 1 0 0 0 0
16 59 1 6 0 0 0
20 60 1 1 0 0 0
21 61 1 1 0 0 0
22 62 1 6 0 0 0
26 63 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000922
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]C(O)(CC(C)=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/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1
> <INCHI_KEY>
LTOOEXBCTAXFSU-SNIDVWGTSA-N
> <FORMULA>
C27H44N7O19P3S
> <MOLECULAR_WEIGHT>
895.66
> <EXACT_MASS>
895.162552487
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
79.83272187622433
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
> <ALOGPS_LOGP>
-0.45
> <JCHEM_LOGP>
-5.81206917927922
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.8332596413314688
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251641841095765
> <JCHEM_PKA_STRONGEST_BASIC>
4.793237875034237
> <JCHEM_POLAR_SURFACE_AREA>
407.91
> <JCHEM_REFRACTIVITY>
193.6583000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20073
> <GENERIC_NAME>
3-Hydroxy-5-oxohexanoyl-CoA
$$$$