Mrv0541 05061312462D          

 42 43  0  0  0  0            999 V2000
   -2.3357   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7027   20.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823   20.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383   20.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   18.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346   17.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467   19.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8588   21.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4142   17.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386   16.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   16.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   23.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   21.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0876   22.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262   19.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943   21.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   17.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786   16.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   17.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   16.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3339   23.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5165   21.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2413   19.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   18.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624   23.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   22.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   17.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 23  1  0  0  0  0
 27  2  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
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 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 24  1  0  0  0  0
 34 32  1  0  0  0  0
 35 28  1  0  0  0  0
 36 27  2  0  0  0  0
 37 29  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 41 30  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021543

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3

> <INCHI_KEY>
DGQPZGGOYKKJLX-UHFFFAOYSA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.8785

> <EXACT_MASS>
596.465204402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
74.71722503388193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.496113493666664

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.501062459706915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898977669929621

> <JCHEM_PKA_STRONGEST_BASIC>
-1.27430907683708

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
167.49029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021543

> <GENERIC_NAME>
Isoannonacin

$$$$