Mrv1652307191923392D          

 57 59  0  0  0  0            999 V2000
   31.4458  -20.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1686  -19.9812    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7430  -21.0039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1643  -20.8571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6518  -22.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6155  -20.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5580  -22.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746  -21.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217  -19.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5564  -19.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4112  -20.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7807  -20.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9175  -21.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2267  -21.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2592  -20.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1768  -22.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5012  -20.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8274  -21.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6754  -20.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -19.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2838  -21.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -23.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105  -24.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -23.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -24.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -25.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134  -21.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3561  -20.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8690  -21.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3830  -22.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6532  -21.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8667  -22.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3215  -21.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0919  -24.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8298  -24.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3388  -21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1153  -24.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0919  -21.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5857  -20.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6757  -20.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -21.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4008  -23.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7602  -20.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1817  -20.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9347  -21.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0417  -20.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2886  -20.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7100  -19.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6203  -20.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6030  -20.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4631  -20.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8672  -20.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0244  -20.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1314  -19.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1989  -20.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7775  -20.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 56  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022409

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

> <INCHI_KEY>
KQMZYOXOBSXMII-UHFFFAOYSA-N

> <FORMULA>
C29H50N7O17P3S

> <MOLECULAR_WEIGHT>
893.73

> <EXACT_MASS>
893.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.59193792001628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-2.958239941147962

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
199.83990000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoyl-coenzyme A

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022409

> <GENERIC_NAME>
Octanoyl-CoA

$$$$