Mrv0541 05311207132D
64 66 0 0 0 0 999 V2000
5.8617 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
5.1472 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 14.4709 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
1.5749 14.4709 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
-1.9975 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 1 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 0 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 1 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
-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
-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
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 2 0 0 0 0
9 10 1 4 0 0 0
11 10 2 0 0 0 0
13 12 1 0 0 0 0
15 14 1 0 0 0 0
20 16 1 6 0 0 0
21 12 1 0 0 0 0
11 22 1 4 0 0 0
25 20 1 0 0 0 0
25 24 1 0 0 0 0
27 23 2 0 0 0 0
28 23 1 0 0 0 0
29 26 1 0 0 0 0
30 24 1 0 0 0 0
31 2 1 0 0 0 0
31 3 1 0 0 0 0
31 17 1 0 0 0 0
31 26 1 0 0 0 0
32 27 1 0 0 0 0
33 14 1 4 0 0 0
33 21 2 0 0 0 0
34 13 1 4 0 0 0
34 29 2 0 0 0 0
35 18 2 0 0 0 0
35 27 1 0 0 0 0
36 18 1 0 0 0 0
36 28 2 0 0 0 0
37 19 2 0 0 0 0
37 23 1 0 0 0 0
38 19 1 0 0 0 0
38 28 1 0 0 0 0
30 38 1 6 0 0 0
39 21 1 0 0 0 0
40 22 2 0 0 0 0
24 41 1 6 0 0 0
42 26 1 0 0 0 0
43 29 1 0 0 0 0
51 16 1 0 0 0 0
52 17 1 0 0 0 0
53 20 1 0 0 0 0
53 30 1 0 0 0 0
25 54 1 6 0 0 0
56 44 1 0 0 0 0
56 45 1 0 0 0 0
56 46 2 0 0 0 0
56 54 1 0 0 0 0
57 47 1 0 0 0 0
57 48 2 0 0 0 0
57 51 1 0 0 0 0
57 55 1 0 0 0 0
58 49 1 0 0 0 0
58 50 2 0 0 0 0
58 52 1 0 0 0 0
58 55 1 0 0 0 0
59 15 1 0 0 0 0
59 22 1 0 0 0 0
20 60 1 1 0 0 0
24 61 1 1 0 0 0
25 62 1 1 0 0 0
63 26 1 0 0 0 0
30 64 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001410
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C=CC=CCCCCC)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/C31H50N7O17P3S/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/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24+,25+,26?,30-/m0/s1
> <INCHI_KEY>
FASAKYLWSRDQOH-KIRVJFPLSA-N
> <FORMULA>
C31H50N7O17P3S
> <MOLECULAR_WEIGHT>
917.752
> <EXACT_MASS>
917.219673435
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
85.76538508061715
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(deca-2,4-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
> <ALOGPS_LOGP>
1.34
> <JCHEM_LOGP>
-1.6544703051719534
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.8332601402758688
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251642380032242
> <JCHEM_PKA_STRONGEST_BASIC>
4.793667712948118
> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007
> <JCHEM_REFRACTIVITY>
212.29520000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(deca-2,4-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20611
> <GENERIC_NAME>
trans-Delta2, cis-delta4-decadienoyl-CoA
$$$$