Mrv1652305221920292D          

 37 42  0  0  1  0            999 V2000
    3.7338    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5191   -1.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8462   -1.8513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2886   -1.5977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413   -1.3651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0044   -1.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1625   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -0.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4530   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6773   -1.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8354   -0.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0152   -0.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3970   -2.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -2.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -0.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -1.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    0.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    0.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
  7 16  1  6  0  0  0
 17  7  1  6  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  6  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  6  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 14  2  0  0  0  0
 19 26  1  6  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 20 30  1  6  0  0  0
  6 31  1  1  0  0  0
  7 32  1  6  0  0  0
  8 33  1  1  0  0  0
  9 34  1  1  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
 15 37  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB015815

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(C)C(=O)O[C@@]2([H])[C@]([H])(O)[C@@]34[C@@]5([H])C[C@@]([H])(C(C)(C)C)[C@@]33[C@@]([H])(O)C(=O)O[C@@]3([H])O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1

> <INCHI_KEY>
SQOJOAFXDQDRGF-MMQTXUMRSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09079494209827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.5822125509999996

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305421395496875

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70994054475649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4968247045047107

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.38199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015815

> <GENERIC_NAME>
Ginkgolide B

$$$$