Monotropein
  Mrv2104 06072104182D          

 29 31  0  0  1  0            999 V2000
    8.1674   -7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -7.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7382   -7.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4248   -8.6025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0296   -7.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7530   -9.0228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1883   -9.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -8.6134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3046   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -9.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -9.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -7.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -5.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4385   -5.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1600   -6.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6592   -6.1015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1600   -4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -5.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -6.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -6.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1600   -3.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -6.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8773   -3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419   -3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -6.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -4.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  1  0  0  0
  8 11  1  6  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 22  1  6  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 13 28  1  1  0  0  0
 14 29  1  1  0  0  0
 15  1  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000065

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1

> <INCHI_KEY>
HPWWQPXTUDMRBI-NJPMDSMTSA-N

> <FORMULA>
C16H22O11

> <MOLECULAR_WEIGHT>
390.341

> <EXACT_MASS>
390.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991898206029081

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6225388734109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.292614024

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165343133499755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9137748463385265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602026636

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
85.01739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monotropein

> <JCHEM_VEBER_RULE>
0

$$$$