limonin
  Mrv1572001071617152D          

 34 40  0  0  1  0            999 V2000
    7.4969    4.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6848    3.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253    4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1184    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    3.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8603    4.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3284    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    4.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    5.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    3.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1765    4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    3.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4875    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8633    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    2.6513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7997    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    4.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    4.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7042    4.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0512    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 29 28  1  1  0  0  0
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M  END
> <DATABASE_ID>
FDB005049

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
KBDSLGBFQAGHBE-MSGMIQHVSA-N

> <FORMULA>
C26H30O8

> <MOLECULAR_WEIGHT>
470.518

> <EXACT_MASS>
470.194067926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.806472840384515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosane-5,12,17-trione

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.4571911409999982

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.606840669762278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8525572165882376

> <JCHEM_POLAR_SURFACE_AREA>
104.57000000000001

> <JCHEM_REFRACTIVITY>
114.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limonin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005049

> <GENERIC_NAME>
Linonin

$$$$