ChEBI
  Mrv1652308091922492D          

 60 62  0  0  1  0            999 V2000
   30.1517   -9.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4843   -8.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8968   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8168   -9.1181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0718   -9.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3817  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4060  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6915  -13.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -13.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199  -11.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2910  -11.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054  -10.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4344   -9.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   -8.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0054   -9.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2909   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7988   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4488   -9.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -8.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238  -10.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6238   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0322   -8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -10.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118  -11.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -11.3952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868  -12.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363   -8.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2719   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2639   -9.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5495  -10.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0924   -8.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784   -9.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2640  -10.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9784  -10.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6928   -9.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8633  -13.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5778  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2922  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -14.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0067  -13.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7212  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4356  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1501  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8645  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5790  -13.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2935  -13.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0080  -13.1591    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 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030162

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC[C@H](O)CC(=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/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1

> <INCHI_KEY>
HIVSMYZAMUNFKZ-PNPVFPMQSA-N

> <FORMULA>
C31H54N7O18P3S

> <MOLECULAR_WEIGHT>
937.783

> <EXACT_MASS>
937.245888185

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
88.81897453911616

> <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-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-3.2999136781479605

> <ALOGPS_LOGS>
-2.46

> <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>
383.8599999999999

> <JCHEM_REFRACTIVITY>
210.5574

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-3-hydroxydecanoyl-coa

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030162

> <GENERIC_NAME>
(S)-3-hydroxydecanoyl-CoA

$$$$