Mrv0541 02241211552D          

 45 47  0  0  0  0            999 V2000
   -4.4022    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876   -1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -0.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433   -3.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    3.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    3.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    3.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -1.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 28  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  2  0  0  0  0
 35 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026896

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C(O)CCCCC1CCC(O1)C1CCC(O1)C(O)CCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

> <INCHI_KEY>
CXWUDOBKRFRXAX-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.60445990074683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(8-{5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl}-2,8-dihydroxyoctyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.258104905809521

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.697369443762074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022876876437

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
178.06610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(8-{5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl}-2,8-dihydroxyoctyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glabracin A

> <SYNONYMS>
Glabracin B

$$$$