Mrv1652305221921032D          

 67 69  0  0  0  0            999 V2000
   -2.6168   25.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   24.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   23.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   22.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   22.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   21.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   22.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612   28.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450   26.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3670   29.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5507   26.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   25.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   20.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206   29.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2807   28.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   20.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1382   27.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3871   21.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069   30.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582   20.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881   28.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482   27.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6133   29.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   28.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   19.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424   21.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3712   26.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   20.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6726   19.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0051   25.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1091   23.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440   24.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285   23.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035   25.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9266   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2766   23.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5305   25.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   22.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3312   27.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702   25.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   24.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5571   24.5934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8160   24.6380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   23.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   20.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   21.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   20.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 26 22  1  0  0  0  0
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 31 30  1  0  0  0  0
 33 29  2  0  0  0  0
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 37 23  1  0  0  0  0
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 67 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023321

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9+

> <INCHI_KEY>
QBYOCCWNZAOZTL-MDZDMXLPSA-N

> <FORMULA>
C37H64N7O17P3S

> <MOLECULAR_WEIGHT>
1003.927

> <EXACT_MASS>
1003.329223883

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
99.51596405003096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
0.49865842963956714

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961048

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989

> <JCHEM_PKA_STRONGEST_BASIC>
6.431293194740966

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
238.80790000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(9E)-hexadec-9-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023321

> <GENERIC_NAME>
Palmitelaidoyl-CoA

$$$$