
  Mrv0541 02231219492D          

 58 60  0  0  1  0            999 V2000
   30.9950  -11.8817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7178  -11.5504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922  -12.5731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7135  -12.4263    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2010  -14.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1647  -12.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072  -13.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6238  -13.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2709  -10.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1056  -10.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9604  -12.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3299  -12.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7759  -13.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8084  -11.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7260  -13.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0504  -11.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3766  -13.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2246  -11.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0674  -11.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2543  -12.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8330  -13.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1597  -15.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1597  -16.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -14.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -16.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -17.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0626  -12.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9053  -12.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4182  -12.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9322  -13.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2024  -13.2039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4159  -14.2825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8707  -12.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -15.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6411  -15.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790  -16.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8880  -12.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645  -16.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6411  -12.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1349  -12.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2249  -11.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5511  -13.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9500  -15.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3094  -12.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7308  -12.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4839  -12.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1522  -12.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -12.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5909  -11.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2592  -11.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8378  -11.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0123  -11.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3267  -12.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1695  -12.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4164  -11.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6806  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7481  -12.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  1 58  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
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  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 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
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 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB03941

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC(=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1

> <INCHI_KEY>
WPIVBCGRGVNDDT-FFJUWABQSA-N

> <FORMULA>
C29H48N7O18P3S

> <MOLECULAR_WEIGHT>
907.714

> <EXACT_MASS>
907.198937993

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87611910709667

> <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(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-4.719115062367991

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335401

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888100121

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
200.53310000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03941

> <GENERIC_NAME>
3-Oxooctanoyl-CoA

> <SYNONYMS>
3-Ketooctanoyl-CoA; 3-Ketooctanoyl-Coenzyme A; 3-Oxooctanoyl coenzyme A; 3-Oxooctanoyl-coenzyme A; S-(3-Oxooctanoate; S-(3-Oxooctanoate) CoA; S-(3-Oxooctanoate) Coenzyme A; S-(3-Oxooctanoic acid

$$$$
