
  Mrv0541 02231219202D          

 54 56  0  0  1  0            999 V2000
   20.9180   -4.9743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0863  -10.8952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1466  -11.8532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.8281  -12.5482    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2797  -10.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4002  -12.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9130  -13.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3615  -12.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6488  -12.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7433  -11.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9098  -15.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9743  -14.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9134  -11.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9317  -11.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0075  -12.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5917   -6.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5583   -5.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3525   -8.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2319   -6.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7067  -18.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2019  -15.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2019  -17.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9923  -16.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7067  -15.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2194   -9.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4127   -9.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1717   -5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0261   -9.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9783   -5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0989   -7.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2069  -12.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2922   -7.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3923   -8.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0465  -10.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4109   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7975   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4581  -14.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4604  -13.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.2432  -14.6776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2446  -13.8526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.1591   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0386   -6.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1113   -4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8578   -4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6834  -16.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9923  -15.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 47  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  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
 44  8  1  1  0  0  0
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 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
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 36 46  1  0  0  0  0
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 40 49  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB02054

> <DATABASE_NAME>
hmdb

> <SMILES>
C\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/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
PMWATMXOQQZNBX-APMDNKNFSA-N

> <FORMULA>
C26H42N7O17P3S

> <MOLECULAR_WEIGHT>
849.635

> <EXACT_MASS>
849.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.69814172313374

> <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)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-5.203399045633021

> <ALOGPS_LOGS>
-2.38

> <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>
186.8863

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB02054

> <GENERIC_NAME>
Tiglyl-CoA

> <SYNONYMS>
(E)-2-Methylcrotonoyl-CoA; (E)-2-Methylcrotonoyl-Coenzyme A; 2-Methylbut-2-enoyl-CoA; 2-Methylbut-2-enoyl-Coenzyme A; 2-Methylcrotanoyl-CoA; 2-Methylcrotanoyl-Coenzyme A; 2-Methylcrotonoyl-CoA; 2-Methylcrotonoyl-Coenzyme A; 2-Methylcrotonyl-CoA; 2-Methylcrotonyl-Coenzyme A; Methylcrotonoyl-CoA; Methylcrotonoyl-Coenzyme A; Methylcrotonyl-CoA; Methylcrotonyl-Coenzyme A; Tigloyl-CoA; Tigloyl-Coenzyme A; Tiglyl-CoA; Tiglyl-coenzyme A; trans-2-Methylbut-2-enoyl-CoA; trans-2-Methylbut-2-enoyl-Coenzyme A

$$$$
