
  Mrv0541 02231219072D          

 48 50  0  0  1  0            999 V2000
    1.6713    2.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    1.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2311    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    0.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2311    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    2.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    4.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2387    0.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5652   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    0.0379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    1.1029    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -2.3232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -2.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -3.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -2.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -1.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -1.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -2.3043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01423

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1

> <INCHI_KEY>
RGJOEKWQDUBAIZ-DRCCLKDXSA-N

> <FORMULA>
C21H36N7O16P3S

> <MOLECULAR_WEIGHT>
767.534

> <EXACT_MASS>
767.115208365

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
66.81425727075012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-6.815818430386719

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045153544372

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479624787852

> <JCHEM_PKA_STRONGEST_BASIC>
4.946043849022175

> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999

> <JCHEM_REFRACTIVITY>
162.7402

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coenzyme A

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01423

> <GENERIC_NAME>
Coenzyme A

> <SYNONYMS>
Acetoacetyl coenzyme A sodium salt; CoA; CoA hydrate; CoA-SH; CoASH; Coenzyme A; Coenzyme A hydrate; Coenzyme A-SH; Coenzyme ASH; Coenzymes A; Depot-Zeel; Propionyl CoA; Propionyl Coenzyme A; S-Propanoate; S-Propanoate CoA; S-Propanoate Coenzyme A; S-Propanoic acid; S-Propionate CoA; S-Propionate Coenzyme A; Zeel; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate

$$$$
