Mrv2104 06072104243D          

 23 24  0  0  0  0            999 V2000
    5.2418   -0.5186   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -0.1123    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.2476   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -0.5714   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -0.1649    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -0.0353    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -2.1232    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519   -0.2860   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937   -0.3946    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -0.8649   -0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5276   -0.0050   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.3544   -0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7531    1.5457   -0.5314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5559    1.5487    0.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8249    0.2417    0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9663   -2.1625    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3553   -0.4517    0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1849   -1.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.2109   -1.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    2.7442   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    2.6522    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.7675    0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    0.2232    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
 10  7  1  1  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  6  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 14 15  1  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000593

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/s2

> <INCHI_KEY>
DSNCQKUYZOSARM-UHWNEVGWNA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.301

> <EXACT_MASS>
326.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00399477096788179

> <JCHEM_AVERAGE_POLARIZABILITY>
31.137199045720667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.20221382166666652

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196355179095411

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397567602150882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.47200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$