
  Mrv0541 02231219502D          

 57 59  0  0  1  0            999 V2000
   30.2736  -11.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964  -11.6406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5708  -12.6633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9921  -12.5165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4796  -14.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433  -12.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3858  -13.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9024  -13.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5495  -11.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3842  -11.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2390  -12.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6085  -12.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0545  -13.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0870  -11.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046  -13.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3290  -11.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6552  -13.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5032  -11.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3460  -11.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1116  -13.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383  -15.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383  -16.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -14.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286  -16.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -17.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3412  -12.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1839  -12.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6968  -13.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2108  -13.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4810  -13.2941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6945  -14.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1493  -12.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197  -15.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6576  -16.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1666  -12.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431  -16.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9197  -13.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4135  -12.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5035  -11.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8297  -13.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5880  -12.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0094  -12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7625  -12.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4308  -12.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8522  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5378  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8695  -12.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6053  -12.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1164  -11.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9592  -11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4481  -12.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6950  -11.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0267  -12.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 57  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 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
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 32 22  1  1  0  0  0
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 37 41  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB03949

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24?,28-/m1/s1

> <INCHI_KEY>
CPSDNAXXKWVYIY-DPSCIZRPSA-N

> <FORMULA>
C29H48N7O17P3S

> <MOLECULAR_WEIGHT>
891.714

> <EXACT_MASS>
891.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
81.25813279649333

> <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)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-3.820674874966354

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
200.93320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e+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)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03949

> <GENERIC_NAME>
(2E)-Octenoyl-CoA

> <SYNONYMS>
(E)-S-2-octenoate; (E)-S-2-octenoate CoA; (E)-S-2-octenoate Coenzyme A; (E)-S-2-octenoic acid; 2,3-trans-Octenoyl coenzyme A; Oct-2-trans-enoyl-CoA; Oct-2-trans-enoyl-Coenzyme A; Oct-trans-2-enoyl coenzyme A; S-(2E)-2-Octenoate; S-(2E)-2-Octenoate CoA; S-(2E)-2-Octenoate Coenzyme A; S-(2E)-2-Octenoic acid; trans-D2,3-Octenoyl-CoA; trans-D2,3-Octenoyl-Coenzyme A; trans-Oct-2-enoyl-CoA; trans-Oct-2-enoyl-Coenzyme A

$$$$
