
  Mrv0541 02231218572D          

 54 56  0  0  1  0            999 V2000
    0.7191    2.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.7371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1610    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    2.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.9613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1610    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    3.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    1.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3246    0.9613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    3.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    4.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.2914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    1.4419    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.9491    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -1.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -1.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -1.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.9604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -0.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4592   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.7267    0.0000 O   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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  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>
HMDB01166

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
QHHKKMYHDBRONY-JYMPOPDUSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.623

> <EXACT_MASS>
853.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.89195922576226

> <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-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.138871154966353

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.02840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01166

> <GENERIC_NAME>
3-Hydroxybutyryl-CoA

> <SYNONYMS>
(3R)-3-Hydroxybutanoyl-CoA; (3R)-3-Hydroxybutanoyl-Coenzyme A; (R)-3-Hydroxybutanoyl-CoA; (R)-3-Hydroxybutanoyl-Coenzyme A; (S)-3-hydroxybutanoyl-CoA; (S)-3-hydroxybutanoyl-Coenzyme A; 3-Hydroxybutanoyl-CoA; 3-Hydroxybutanoyl-coenzyme a; 3-Hydroxybutyryl-CoA; 3-Hydroxybutyryl-coenzyme A; 3-OH-butyryl-CoA; 3-OH-butyryl-Coenzyme A; beta-Hydroxybutyryl-CoA; beta-Hydroxybutyryl-Coenzyme A; beta-Hydroxybutyryl-S-CoA; beta-Hydroxybutyryl-S-Coenzyme A; Hydroxy-butyryl-CoA; Hydroxy-butyryl-Coenzyme A

$$$$
