Mrv0541 05061308402D          

 23 27  0  0  0  0            999 V2000
    2.4990    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    2.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    0.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014432

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3

> <INCHI_KEY>
DNJVYWXIDISQRD-UHFFFAOYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17017648206851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-ol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.6770277843333323

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.309321353899517

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.685426593369503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.205382524896674

> <JCHEM_POLAR_SURFACE_AREA>
53.6

> <JCHEM_REFRACTIVITY>
88.55009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-17-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014432

> <GENERIC_NAME>
Cafestol

$$$$