
  Mrv0541 02231219492D          

 56 58  0  0  1  0            999 V2000
   18.5891   -3.5432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.2119    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8865   -4.2346    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078   -4.0878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -3.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -5.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182   -4.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5548   -3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -3.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610   -4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028   -3.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8189   -3.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6616   -3.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4271   -4.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8483   -4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -6.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -8.0560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -7.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -9.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6568   -4.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4995   -4.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -4.6090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5267   -5.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7968   -4.8653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0104   -5.9440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4651   -4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -4.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2354   -4.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -5.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3250   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781   -4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677   -3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3423   -3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0105   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4319   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7636   -3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1850   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8532   -3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  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 16  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
 13 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 22 54  2  0  0  0  0
 33 23  1  1  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB03943

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=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/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1

> <INCHI_KEY>
NFOYYXQAVVYWKV-ZOGSZLKASA-N

> <FORMULA>
C27H44N7O18P3S

> <MOLECULAR_WEIGHT>
879.661

> <EXACT_MASS>
879.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
77.81917925023127

> <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-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-5.608252392557021

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045156169667

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623291795

> <JCHEM_PKA_STRONGEST_BASIC>
4.9460418933053205

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
191.33110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+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-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03943

> <GENERIC_NAME>
3-Oxohexanoyl-CoA

> <SYNONYMS>
3-Ketohexanoyl CoA.; 3-Ketohexanoyl Coenzyme A.; 3-Oxohexanoyl-CoA; 3-Oxohexanoyl-Coenzyme A; Ketohexanoyl-CoA; Ketohexanoyl-Coenzyme A

$$$$
