Mrv1652309272007392D          

 29 33  0  0  0  0            999 V2000
 2500.4043 2499.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5524 2501.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2719 2498.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7417 2499.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2581 2501.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0740 2498.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0135 2498.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2670 2498.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5524 2499.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5524 2500.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9815 2499.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4050 2500.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4050 2501.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5436 2498.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8291 2499.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2581 2500.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2581 2499.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9793 2500.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2649 2500.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2649 2501.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9793 2501.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6936 2501.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6936 2500.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1166 2500.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1166 2501.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8311 2501.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5456 2501.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5456 2500.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8310 2500.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9  4  1  0  0  0  0
  9  3  1  0  0  0  0
  1 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14  6  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27  5  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 29  1  0  0  0  0
 28 16  1  0  0  0  0
 20  2  1  0  0  0  0
 10 19  1  0  0  0  0
 18 11  1  0  0  0  0
 12 23  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093559

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CCC2=C(O1)C(O)=CC1=C2C(=O)C2=C(O1)C=C(O)C1=C2OC(C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-22(2)8-6-12-17-15(10-14(25)20(12)28-22)27-16-9-13(24)11-5-7-23(3,4)29-21(11)18(16)19(17)26/h9-10,24-25H,5-8H2,1-4H3

> <INCHI_KEY>
NAONXHGSDQDBNY-UHFFFAOYSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.439

> <EXACT_MASS>
396.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.97522544601675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,16-dihydroxy-6,6,19,19-tetramethyl-5,13,18-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),10,15,17(22)-hexaen-2-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.400384774333331

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.223903676884396

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.601879725317967

> <JCHEM_PKA_STRONGEST_BASIC>
-3.707134972667824

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
107.63969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,16-dihydroxy-6,6,19,19-tetramethyl-5,13,18-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),10,15,17(22)-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093559

> <GENERIC_NAME>
Isonormangostin

$$$$