Mrv0541 02231220392D
59 61 0 0 0 0 999 V2000
0.0122 3.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 1.6018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4265 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5828 0.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0067 2.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 3.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 2.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 4.2835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 0.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0937 0.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 1.6139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1519 4.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 0.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4494 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 3.8596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 5.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7144 0.2445 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 1.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 -0.5869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 1.3083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -0.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 2.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7181 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8867 -2.1153 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -2.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 -3.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -2.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 -2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -0.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.6873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -1.6873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 -2.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8107 -1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 -2.0949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9463 -2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2290 -0.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6596 -1.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3688 -2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0861 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0820 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7911 -0.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7830 0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 6 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
10 15 1 6 0 0 0
12 16 1 1 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 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 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
50 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
7 9 1 0 0 0 0
10 12 1 0 0 0 0
14 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023910
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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
> <INCHI_IDENTIFIER>
InChI=1S/C31H54N7O17P3S/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/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(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-/m1/s1
> <INCHI_KEY>
CNKJPHSEFDPYDB-BOJFXZHGSA-N
> <FORMULA>
C31H54N7O17P3S
> <MOLECULAR_WEIGHT>
921.783
> <EXACT_MASS>
921.250973563
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
87.87369189555537
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
0.87
> <JCHEM_LOGP>
-3.1626943679663517
> <ALOGPS_LOGS>
-2.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178444
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
209.04190000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.94e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(decanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023910
> <GENERIC_NAME>
Decanoyl-CoA (n-C10:0CoA)
$$$$