Mrv2104 06072104313D          

 28 29  0  0  0  0            999 V2000
    0.0170   -1.6666   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -1.4895    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.8662   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    0.9600   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.2106   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.9715    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.4166   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    0.4012    0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0746   -0.5588    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    0.0235   -0.5582 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3402    1.8275   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.0213    0.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7253    1.5286    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    0.3951    1.7861 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4050   -1.0899    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.6194    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0466   -0.0917    0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9821   -0.0354   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    2.1511    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322    2.3024   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606    0.5212    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.5342    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -0.6209    2.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.9310    1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -0.8571    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -0.4698    1.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.2672   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    0.3740    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  2  0  0  0  0
  8  4  1  6  0  0  0
  4 11  1  0  0  0  0
 10  5  1  6  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 13 22  1  6  0  0  0
 14 17  1  0  0  0  0
 14 23  1  6  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  6  0  0  0
 17 27  1  0  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001683

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3-/t8-,10+,12+,13-,14+,16-,17-/s2

> <INCHI_KEY>
XSCVKBFEPYGZSL-RSWWQVQPNA-N

> <FORMULA>
C17H24O11

> <MOLECULAR_WEIGHT>
404.368

> <EXACT_MASS>
404.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992739575523567

> <JCHEM_AVERAGE_POLARIZABILITY>
38.66614053092016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3Z,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.4406219793333332

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.206574621912191

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.865534259711027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
90.1197

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleoside 11-methyl ester

> <JCHEM_VEBER_RULE>
0

$$$$