Mrv0541 02231220392D
58 61 0 0 1 0 999 V2000
34.1937 -7.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1937 -8.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0228 -7.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8518 -7.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.8518 -8.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0228 -9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.2832 -7.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.7205 -8.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2832 -8.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.0228 -6.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.8832 -10.7699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.7835 -10.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4437 -10.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
32.3333 -9.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.2514 -9.9978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.8768 -11.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7445 -11.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4368 -9.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4029 -9.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7956 -11.2832 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
30.7956 -10.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.0067 -11.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.4510 -12.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5894 -8.7846 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.5894 -8.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7513 -9.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2448 -9.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9379 -8.8093 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.9379 -8.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0997 -9.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5932 -9.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1752 -8.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8018 -9.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4330 -8.8330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.0596 -9.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6907 -8.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3174 -9.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9484 -8.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5751 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2062 -8.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.8373 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4684 -8.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4161 -9.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2899 -9.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5706 -9.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7114 -8.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7145 -8.3079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0551 -9.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5441 -9.1845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.1151 -9.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1151 -10.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4006 -10.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6862 -10.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6862 -9.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4007 -8.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8296 -8.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9717 -10.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8296 -7.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 2 1 0 0 0 0
1 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
3 10 1 0 0 0 0
11 12 1 1 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 11 1 1 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
15 9 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
20 21 2 0 0 0 0
20 17 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
24 25 2 0 0 0 0
24 19 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
28 29 2 0 0 0 0
28 26 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
30 42 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
39 45 2 0 0 0 0
40 46 1 6 0 0 0
40 47 1 1 0 0 0
35 48 2 0 0 0 0
32 49 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 50 2 0 0 0 0
50 56 1 0 0 0 0
53 57 1 0 0 0 0
58 56 2 0 0 0 0
49 56 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023926
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@@H](O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20+,21?,22+,26-/m1/s1
> <INCHI_KEY>
LTVXPVBFJBTNIJ-LLXKUOMWSA-N
> <FORMULA>
C28H40N7O18P3S
> <MOLECULAR_WEIGHT>
887.64
> <EXACT_MASS>
887.136337737
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
79.09813588291578
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
-5.224601853758655
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334044552982194
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479560347554
> <JCHEM_PKA_STRONGEST_BASIC>
4.945959617701819
> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999
> <JCHEM_REFRACTIVITY>
194.85939999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-[(2-{[2-(4-hydroxybenzoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023926
> <GENERIC_NAME>
4-Hydroxybenzoyl-CoA
$$$$