ChEBI
  Mrv1652308111920402D          

 57 59  0  0  1  0            999 V2000
   15.7708  -19.0508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1034  -18.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5157  -19.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4358  -19.0508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6908  -19.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0007  -20.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249  -23.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677  -23.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104  -23.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959  -23.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815  -23.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388  -21.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959  -22.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388  -21.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099  -21.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243  -20.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532  -19.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262  -18.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388  -19.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513  -18.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243  -19.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9098  -19.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677  -19.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4178  -19.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0677  -19.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928  -18.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928  -20.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427  -18.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427  -20.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928  -19.3793    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427  -19.3793    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6512  -18.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2058  -20.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3808  -21.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0308  -21.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2058  -21.3280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2058  -22.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553  -18.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1686  -19.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8909  -18.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8830  -18.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1686  -20.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7115  -18.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5975  -19.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8830  -20.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5975  -20.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119  -18.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822  -23.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1968  -23.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1968  -24.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9112  -23.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6257  -23.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1980  -23.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4836  -23.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7691  -23.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0546  -23.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402  -23.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023268

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](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/C29H48N7O17P3S/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/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1

> <INCHI_KEY>
CPSDNAXXKWVYIY-NTLMCJQISA-N

> <FORMULA>
C29H48N7O17P3S

> <MOLECULAR_WEIGHT>
891.714

> <EXACT_MASS>
891.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
82.35183977395168

> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.727083118147961

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
200.9332

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2E-octenoyl-coa

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023268

> <GENERIC_NAME>
(2E)-Octenoyl-CoA

$$$$