
  Mrv0541 02231219552D          

 69 71  0  0  1  0            999 V2000
   24.0975   -9.6242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199   -9.2929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3943  -10.3158    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157  -10.1688    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3031  -11.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668   -9.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093  -11.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260  -10.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3730   -8.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077   -8.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4321   -9.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626   -9.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8781  -10.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689  -10.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9105   -9.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8283  -11.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1526   -9.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4789  -10.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3269   -9.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9354  -10.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1698   -9.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618  -12.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2618  -14.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666  -12.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521  -13.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666  -15.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1649  -10.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0077  -10.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203  -10.6902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0343  -11.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3045  -10.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5180  -12.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9729  -10.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811  -13.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7433  -13.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811  -13.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666  -14.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9903  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521  -13.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9577   -9.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2046   -8.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2372  -10.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7434  -10.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.6261   -8.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5363   -9.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3792   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7832   -9.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0475   -8.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1149   -9.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3272   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6534  -11.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8006   -8.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3617   -9.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4689   -8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6935   -9.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2220   -8.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9404   -9.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4117  -10.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8904   -8.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2720   -9.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6435   -8.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5189   -9.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8332  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3118   -8.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5863  -10.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8506   -9.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2546   -9.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292  -10.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6760   -9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 66  1  0  0  0  0
  1 68  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
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  3 15  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB04258

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34?,35+,36+,40-/m1/s1

> <INCHI_KEY>
JYLSVNBJLYCSSW-OPBWFHODSA-N

> <FORMULA>
C41H74N7O17P3S

> <MOLECULAR_WEIGHT>
1062.049

> <EXACT_MASS>
1061.407474203

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
108.54236656051216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.282992282033648

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
255.05190000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB04258

> <GENERIC_NAME>
Eicosanoyl-CoA

> <SYNONYMS>
Arachidinoyl-CoA; Arachidinoyl-Coenzyme A; Arachidoyl coenzyme A; Arachidoyl-CoA; Arachidoyl-Coenzyme A; Arachidyl CoA; Arachidyl coenzyme A; Eicosanethioate; Eicosanethioic acid; Eicosanethioic acid S-ester with coenzyme A; Eicosanoyl coenzyme A; Eicosyl-coenzyme A; Icosanoyl-coa; S-Eicosanoate; S-Eicosanoate CoA; S-Eicosanoate Coenzyme A; S-Eicosanoic acid

$$$$
