Mrv0541 05061308072D          

 30 32  0  0  0  0            999 V2000
   -2.5486   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    1.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -3.4483    0.0000 O   0  0  0  0  0  0  0  0  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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
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 21 16  1  0  0  0  0
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 22 17  1  0  0  0  0
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 24 18  2  0  0  0  0
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 28 22  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013451

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1CC2=C(C(O)C(O)(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3

> <INCHI_KEY>
RKHYCZRKSYBVGA-UHFFFAOYSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.4529

> <EXACT_MASS>
420.178417872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88153447986347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.6709829839999997

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.538468162508632

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96669469770594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3956547986666292

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
105.42199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013451

> <GENERIC_NAME>
Castaneiolide

$$$$