ChEBI
  Mrv1652308111920192D          

 59 61  0  0  1  0            999 V2000
   15.7725  -19.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1051  -18.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5175  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4376  -19.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6926  -19.8384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0025  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123  -23.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -23.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978  -22.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -21.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118  -21.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262  -20.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551  -19.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407  -19.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262  -19.7947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9117  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696  -19.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -18.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -20.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -18.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -20.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446  -19.3822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530  -18.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -20.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0326  -21.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -21.3309    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076  -22.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5570  -18.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -19.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927  -18.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847  -18.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1703  -20.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132  -18.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -19.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8847  -20.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5992  -20.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136  -18.9383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841  -23.0948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986  -24.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6275  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6287  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9143  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1998  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709  -23.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0564  -23.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3420  -23.0948    0.0000 C   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
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 52 59  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00463

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](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/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-YJHHLLFWSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
88.13014124153676

> <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-({[({[(3R)-3-{[2-({2-[(2E)-dec-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>
0.92

> <JCHEM_LOGP>
-1.83794578814796

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2E-decenoyl-coa

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00463

> <GENERIC_NAME>
trans-dec-2-enoyl-CoA

> <SYNONYMS>
(2E)-2-decenoyl-coenzyme A; (2E)-Decenoyl-CoA; 2-trans-decenoyl-coenzyme A; 2E-decenoyl-CoA; 2E-decenoyl-coenzyme A; trans-2-decenoyl-coenzyme A; trans-2,3-didehydroacyl-CoA (C10); trans-Dec-2-enoyl-CoA; trans-dec-2-enoyl-coenzyme A

$$$$