ChEBI
  Mrv1652305151820132D          

 55 57  0  0  1  0            999 V2000
   28.6532   -2.8824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9858   -2.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3983   -3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3183   -2.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5733   -3.6670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8832   -4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9075   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6503   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1930   -7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4785   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641   -7.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -5.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4785   -6.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -4.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7925   -4.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5069   -4.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9359   -3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8089   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2214   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6339   -2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5069   -3.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7924   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6503   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3003   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9503   -3.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -4.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   -3.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1253   -3.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5337   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -4.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2633   -5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9133   -5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -5.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0883   -5.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4378   -2.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0510   -3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7733   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7654   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0510   -4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5939   -1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7655   -4.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4799   -4.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3647   -6.9234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793   -8.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7938   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5082   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2227   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9372   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6517   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1943   -2.7667    0.0000 N   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 47  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
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 49 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 44 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000467

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCC(=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
OEXFMSFODMQEPE-HDRQGHTBSA-N

> <FORMULA>
C27H46N7O17P3S

> <MOLECULAR_WEIGHT>
865.677

> <EXACT_MASS>
865.188373307

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
80.880242118784

> <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)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-3.8473772711479604

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
190.6379

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoyl-coa

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB02845

> <GENERIC_NAME>
Hexanoyl-CoA

$$$$