
  Mrv0541 02231219052D          

 55 57  0  0  1  0            999 V2000
    0.6055    3.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6055    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4201    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4996    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2990    1.3397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4362   -2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -3.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -2.0360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -2.0360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0285   -0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7400   -2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -0.8022    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
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 50 52  1  0  0  0  0
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  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01356

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](O)[C@H](C)C(=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/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20?,24+/m0/s1

> <INCHI_KEY>
PEKYNTFSOBAABV-SYASONGASA-N

> <FORMULA>
C26H44N7O18P3S

> <MOLECULAR_WEIGHT>
867.65

> <EXACT_MASS>
867.167637865

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
77.15374677669588

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-6.595884876633019

> <ALOGPS_LOGS>
-2.34

> <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>
187.60290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e+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-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01356

> <GENERIC_NAME>
2-Methyl-3-hydroxybutyryl-CoA

> <SYNONYMS>
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA; (2S,3S)-3-hydroxy-2-methylbutanoyl-Coenzyme A; (2S,3S)-3-hydroxy-2-methylbutyryl-CoA; (2S,3S)-3-hydroxy-2-methylbutyryl-Coenzyme A; (S)-3-hydroxy-2-methylbutyryl-CoA; (S)-3-hydroxy-2-methylbutyryl-Coenzyme A; 2-Methyl-3-hydroxybutyryl-CoA; 2-Methyl-3-hydroxybutyryl-Coenzyme A; 3-Hydroxy-2-methylbutyryl-CoA; 3-Hydroxy-2-methylbutyryl-Coenzyme A

$$$$
