Mrv0541 10191208572D
64 66 0 0 0 0 999 V2000
-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
3.0038 13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 13.3439 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
0.1459 14.4709 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
1.5749 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
-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
-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 14.0584 0.0000 N 0 3 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 13.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 15.2959 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
7 6 2 0 0 0 0
9 8 1 0 0 0 0
11 6 1 0 0 0 0
12 10 1 0 0 0 0
17 13 1 1 0 0 0
18 8 1 0 0 0 0
19 7 1 0 0 0 0
22 17 1 0 0 0 0
22 21 1 0 0 0 0
24 20 2 0 0 0 0
25 20 1 0 0 0 0
26 23 1 0 0 0 0
27 21 1 0 0 0 0
28 1 1 0 0 0 0
28 2 1 0 0 0 0
28 14 1 0 0 0 0
28 23 1 0 0 0 0
29 24 1 0 0 0 0
30 10 1 4 0 0 0
30 18 2 0 0 0 0
31 9 1 4 0 0 0
31 26 2 0 0 0 0
32 15 2 0 0 0 0
32 24 1 0 0 0 0
33 15 1 0 0 0 0
33 25 2 0 0 0 0
34 16 2 0 0 0 0
34 20 1 0 0 0 0
35 16 1 0 0 0 0
35 25 1 0 0 0 0
27 35 1 1 0 0 0
36 3 1 0 0 0 0
36 4 1 0 0 0 0
36 5 1 0 0 0 0
36 11 1 0 0 0 0
37 18 1 0 0 0 0
38 19 2 0 0 0 0
21 39 1 6 0 0 0
23 40 1 6 0 0 0
41 26 1 0 0 0 0
49 13 1 0 0 0 0
50 14 1 0 0 0 0
51 17 1 0 0 0 0
51 27 1 0 0 0 0
22 52 1 6 0 0 0
54 42 2 0 0 0 0
54 43 1 0 0 0 0
54 44 1 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 2 0 0 0 0
56 48 1 0 0 0 0
56 50 1 0 0 0 0
56 53 1 0 0 0 0
57 12 1 0 0 0 0
57 19 1 0 0 0 0
58 6 1 0 0 0 0
59 7 1 0 0 0 0
17 60 1 6 0 0 0
21 61 1 1 0 0 0
22 62 1 1 0 0 0
23 63 1 6 0 0 0
27 64 1 6 0 0 0
M CHG 1 36 1
M END
> <DATABASE_ID>
M2MDB005303
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(C[N+](C)(C)C)=C(\[H])C(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(=O)(O)O
> <INCHI_IDENTIFIER>
InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1
> <INCHI_KEY>
WAUPBDVHJXXZGW-HXPULJKESA-O
> <FORMULA>
C28H48N8O17P3S
> <MOLECULAR_WEIGHT>
893.71
> <EXACT_MASS>
893.207097376
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
82.50524056199812
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2E)-4-({2-[(3-{[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobut-2-en-1-yl]trimethylazanium
> <ALOGPS_LOGP>
-1.19
> <JCHEM_LOGP>
-7.5371138835888605
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.67788098844044
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251641022768954
> <JCHEM_PKA_STRONGEST_BASIC>
4.792442182873214
> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007
> <JCHEM_REFRACTIVITY>
212.9877000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.74e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-4-({2-[(3-{[(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]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobut-2-en-1-yl]trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23848
> <GENERIC_NAME>
(E)-4-(Trimethylammonio)but-2-enoyl-CoA
$$$$