
  Mrv0541 02241222222D          

 59 62  0  0  1  0            999 V2000
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   26.6851   -1.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0976   -2.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0176   -1.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2726   -2.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5825   -3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6068   -5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3496   -6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8923   -6.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1779   -5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4634   -6.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9207   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2062   -3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3332   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2062   -2.3059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4917   -1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3496   -1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9996   -1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6496   -1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8246   -1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8246   -2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -1.8934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8246   -1.8934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2330   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7876   -3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9626   -3.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6126   -3.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7876   -3.8421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7876   -4.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1371   -1.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7503   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4727   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4647   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7503   -2.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2932   -0.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1792   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4648   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1792   -2.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8936   -1.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0641   -5.6060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4931   -5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2075   -6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0325   -6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2701   -6.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2700   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4450   -5.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4451   -6.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6825   -6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5075   -6.0185    0.0000 O   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 48  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
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 21 22  1  6  0  0  0
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 30 24  1  0  0  0  0
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 31 25  1  0  0  0  0
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 56 53  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 57  2  0  0  0  0
 58 55  2  0  0  0  0
 55 56  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB60153

> <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@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1

> <INCHI_KEY>
DMZOKBALNZWDKI-FUEUKBNZSA-N

> <FORMULA>
C30H42N7O18P3S

> <MOLECULAR_WEIGHT>
913.677

> <EXACT_MASS>
913.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
82.8692847695245

> <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[(3R)-3-hydroxy-3-({2-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-4.686010900155344

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404507589727

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479616456321

> <JCHEM_PKA_STRONGEST_BASIC>
4.946032957739074

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
204.60509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-coumaroyl-coa

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB60153

> <GENERIC_NAME>
4-Coumaroyl-CoA

$$$$
