Mrv1652305221920292D          

 31 35  0  0  1  0            999 V2000
    6.4449    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.4450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5468    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    0.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0612   -1.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7931   -0.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0206   -0.0896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824   -0.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3786   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2584   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5267    0.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3770   -0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -1.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  1  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  1  0  0  0
 13  8  1  0  0  0  0
 14  4  1  1  0  0  0
 15  9  1  0  0  0  0
 15 11  1  1  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 12 22  1  1  0  0  0
 15 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 26 18  1  0  0  0  0
 20 27  1  1  0  0  0
 28 18  1  0  0  0  0
 19 28  1  6  0  0  0
 10 29  1  6  0  0  0
 30 11  1  0  0  0  0
 12 31  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB015809

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(C)(CO)[C@@]1(O)C[C@@]2(O)[C@@]3(C)CC4(O)O[C@@]5([C@]([H])(O)[C@@]([H])(C)CC[C@]35O)[C@@]2(O)[C@@]14C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14-,15-,16-,17+,18?,19+,20+/m0/s1

> <INCHI_KEY>
LIGPZBKBGCJTGC-ZBTYPRQGSA-N

> <FORMULA>
C20H32O8

> <MOLECULAR_WEIGHT>
400.4633

> <EXACT_MASS>
400.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.21667499979609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,6S,7R,10R,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecane-2,6,9,11,13,14-hexol

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.0981601860000003

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.110868410671635

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.317802200023737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.628889854125979

> <JCHEM_POLAR_SURFACE_AREA>
150.84

> <JCHEM_REFRACTIVITY>
95.33739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,6S,7R,10R,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecane-2,6,9,11,13,14-hexol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015809

> <GENERIC_NAME>
Cincassiol B

$$$$