Mrv2104 03092214332D          

 41 43  0  0  1  0            999 V2000
    0.4604    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6900    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6900    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4533    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1189   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8334   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8334   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1189   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7229    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4045    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 27 20  2  0  0  0  0
 15 28  1  0  0  0  0
 28 20  1  0  0  0  0
 14 29  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  0  0  0  0
 21 30  1  0  0  0  0
 31  4  1  0  0  0  0
 32  7  1  0  0  0  0
 11 33  1  6  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  6  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
 21 41  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002321

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C1=C(\CC[C@@]2([H])[C@]([H])(C)C(=O)O[C@]2([H])\C([H])=C(C)\[C@]([H])(C1)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

> <INCHI_KEY>
TZXUUTQEICXCOH-RYGBUWAXSA-N

> <FORMULA>
C21H30O9

> <MOLECULAR_WEIGHT>
426.462

> <EXACT_MASS>
426.188982546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.095516932694393e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.431084821463884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,9S,11aS)-3,10-dimethyl-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carbaldehyde

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.2940584236666667

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199902785456194

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210081691261337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239975

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
104.86359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,9S,11aS)-3,10-dimethyl-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$