Mrv0541 02241221532D          

 23 25  0  0  1  0            999 V2000
    1.9908    2.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4139    2.8499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2356    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    4.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    3.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    2.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5415    1.8109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3942    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    1.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1737    1.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    1.5095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  6  0  0  0
  7 22  1  6  0  0  0
  1 23  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB021725

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12OC(=O)[C@H](C)[C@]1([H])[C@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O5/c1-7-4-10(18)12-8(2)15(20)21-14(12)16(3)9(6-17)5-11(19)13(7)16/h5,8,10,12,14,17-18H,4,6H2,1-3H3/t8-,10-,12-,14+,16+/m1/s1

> <INCHI_KEY>
AVVAXORRBBPMQM-YRRGMINMSA-N

> <FORMULA>
C16H20O5

> <MOLECULAR_WEIGHT>
292.327

> <EXACT_MASS>
292.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.092423421867682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aR,4R,9aS,9bS)-4-hydroxy-9-(hydroxymethyl)-3,6,9a-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.2186050260000003

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.252313435551947

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.59532430011151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.76385307698707

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
76.45979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,4R,9aS,9bS)-4-hydroxy-9-(hydroxymethyl)-3,6,9a-trimethyl-3H,3aH,4H,5H,9bH-azuleno[4,5-b]furan-2,7-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021725

> <GENERIC_NAME>
11b,13-Dihydrolactucin

$$$$