Mrv1533006051512332D
57 59 0 0 1 0 999 V2000
6.5720 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2865 -11.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0009 -12.1275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7154 -11.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4299 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1443 -11.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8588 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5733 -11.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2877 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0022 -11.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7167 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4311 -11.7150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1456 -12.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8601 -11.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5745 -12.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2865 -10.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8588 -12.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7167 -12.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4311 -10.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1456 -11.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1456 -12.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3995 -12.1275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.2245 -12.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3995 -12.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5713 -9.1988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3963 -9.1988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6512 -8.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9838 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3163 -8.4141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4288 -8.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0863 -9.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8812 -9.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7062 -9.8662 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.7062 -9.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5312 -9.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7062 -10.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8900 -7.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8900 -8.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3190 -8.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3190 -7.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6045 -6.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1756 -6.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4610 -7.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4610 -8.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1756 -8.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1756 -6.1051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5969 -8.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4219 -8.4162 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.4219 -7.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2469 -8.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4219 -10.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8477 -11.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -12.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 -11.7163 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3.7376 -12.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 -10.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -11.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
2 16 2 0 0 0 0
7 17 2 0 0 0 0
11 18 2 0 0 0 0
12 19 1 6 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
25 29 1 0 0 0 0
27 30 1 6 0 0 0
25 31 1 1 0 0 0
26 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
37 41 1 0 0 0 0
37 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
38 45 1 0 0 0 0
42 46 1 0 0 0 0
29 39 1 6 0 0 0
30 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
48 51 1 0 0 0 0
22 51 1 0 0 0 0
1 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
M CHG 1 54 1
M END
> <DATABASE_ID>
M2MDB005775
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H49N8O17P3S/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/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1
> <INCHI_KEY>
QAMRRBGWSPTAEJ-SVHODSNWSA-O
> <FORMULA>
C28H50N8O17P3S
> <MOLECULAR_WEIGHT>
895.73
> <EXACT_MASS>
895.22220077
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
81.56309122691553
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[4-(trimethylazaniumyl)butanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-1.50
> <JCHEM_LOGP>
-9.286262096922448
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.9035538370263239
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908789
> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925
> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994
> <JCHEM_REFRACTIVITY>
211.00499999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
gamma-butyrobetainyl-coa
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23901
> <GENERIC_NAME>
4-Trimethylammoniobutanoyl-CoA
$$$$