Mrv2104 06072104342D          

 29 31  0  0  1  0            999 V2000
   13.7558   -9.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2219   -8.5803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5844   -9.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5205  -10.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852   -7.7772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4015   -8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0795   -8.5281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8660   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2064  -10.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   -7.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -7.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610   -7.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9926   -9.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8828   -8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6543  -10.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1901  -11.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1365   -6.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2547   -7.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1604   -8.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8071   -9.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3351   -9.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1682   -6.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4611   -8.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1725   -9.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4611   -7.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8856   -8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1710   -9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4580  -10.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 12 19  1  1  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
  1 20  1  1  0  0  0
  2 21  1  6  0  0  0
  3 22  1  6  0  0  0
  5 23  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  1  4  1  0  0  0  0
 25 27  2  0  0  0  0
  2  5  1  0  0  0  0
 25 28  1  0  0  0  0
  2  6  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001924

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

> <INCHI_KEY>
KHSCYOFDKADJDJ-NQLMQOPMSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.5934923156961776e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53983495260057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.0448134336666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.074029779865667

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.42236521753816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844123071929464

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
88.98859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cynaropicrin

> <JCHEM_VEBER_RULE>
0

$$$$