Mrv0541 05061310422D          

 29 32  0  0  0  0            999 V2000
    6.3346    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -5.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 11  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018318

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3

> <INCHI_KEY>
HOGHBEDTLGAJAS-UHFFFAOYSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.680919635112815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.820463339000002

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.598031417007714

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.985475419290314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597682998266057

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.06439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erybraedin A

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018318

> <GENERIC_NAME>
Erybraedin A

$$$$