Structure #1
  Mrv0541 02241212082D          

 49 52  0  0  0  0            999 V2000
    1.1748    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2034   -0.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0237   -0.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5095    0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3584   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2156   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4393   -1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    5.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 49  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6 18  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 47  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 48  1  6  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000266

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1

> <INCHI_KEY>
DTGPXHDRUSYIIK-ANORCUJWSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.6339

> <EXACT_MASS>
694.21089979

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
68.11011599469404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4419333976666669

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.164706502379003

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5652317815449

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
164.36030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000266

> <GENERIC_NAME>
1,2-Diferuloylgentiobiose

$$$$