
  Mrv0541 02231219192D          

 53 55  0  0  1  0            999 V2000
   12.8179   -5.3302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9860  -11.2510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0463  -12.2089    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7277  -12.9039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7927  -11.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794  -11.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2999  -12.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8126  -13.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1589  -10.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2612  -12.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6429  -12.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5484  -12.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7594  -10.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8094  -15.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8739  -14.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8131  -12.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8313  -11.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9071  -12.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6121   -8.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915   -6.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4582   -5.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2523   -8.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1317   -7.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064  -18.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1015  -16.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1015  -17.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -17.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064  -15.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1191  -10.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3124   -9.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0716   -6.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9258  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8782   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -8.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1066  -13.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1920   -8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9463  -10.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2920   -9.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974   -3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3577  -15.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3600  -13.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1428  -15.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1442  -14.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0589   -9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9384   -7.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112   -5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577   -4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064  -17.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3209  -16.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3209  -17.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5830  -16.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -16.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 46  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
 43  8  1  1  0  0  0
 13 30  1  0  0  0  0
 42 14  1  1  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 19 44  2  0  0  0  0
 20 45  2  0  0  0  0
 21 46  2  0  0  0  0
 22 34  1  0  0  0  0
 22 44  1  0  0  0  0
 23 33  1  0  0  0  0
 23 45  1  0  0  0  0
 24 49  1  0  0  0  0
 40 25  1  6  0  0  0
 25 50  1  0  0  0  0
 25 52  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  2  0  0  0  0
 27 49  1  0  0  0  0
 27 53  2  0  0  0  0
 28 50  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 30 44  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 41 35  1  6  0  0  0
 36 45  1  0  0  0  0
 39 47  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB02009

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
KFWWCMJSYSSPSK-BOGFJHSMSA-N

> <FORMULA>
C25H40N7O17P3S

> <MOLECULAR_WEIGHT>
835.608

> <EXACT_MASS>
835.141423115

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.18784114799007

> <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-{[({[(3-{[2-({2-[(2E)-but-2-enoylsulfanyl]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>
-0.11

> <JCHEM_LOGP>
-5.598949534966354

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6787711798581504

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
182.5292

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-but-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB02009

> <GENERIC_NAME>
Crotonoyl-CoA

> <SYNONYMS>
2-Butenoyl-CoA; 2-Butenoyl-Coenzyme A; But-2-enoyl-CoA; But-2-enoyl-Coenzyme A; Crotonyl-coenzyme A; S-But-2-enoylcoenzyme A; trans-But-2-enoyl-CoA; trans-But-2-enoyl-Coenzyme A

$$$$
