Cinnamoyl glucose
  Mrv2104 06072104242D          

 22 23  0  0  1  0            999 V2000
    6.5277   -5.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -5.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -5.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3843   -5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -5.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9553   -5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -6.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9553   -6.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -5.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -6.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -6.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -6.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -7.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -7.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -7.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -6.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3842   -7.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988   -6.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8132   -6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000587

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15-/m0/s1

> <INCHI_KEY>
POOVYWIYTSHEES-XMEJZXEJSA-N

> <FORMULA>
C15H18O7

> <MOLECULAR_WEIGHT>
310.302

> <EXACT_MASS>
310.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.1839189585232654e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.19958871967373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.1013514999999994

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.775339096222972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30168425282899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079852824804

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
75.49110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$