Dihydrocaffeic acid 3-O-glucuronide
  Mrv2104 06072104292D          

 25 26  0  0  1  0            999 V2000
   -0.4912   -2.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -2.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2233   -3.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4912   -3.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -3.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9378   -4.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -6.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -4.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -3.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -3.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9378   -2.0083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9378   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -2.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
  7 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001204

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=C(O)C=CC(CCC(O)=O)=C2)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m1/s1

> <INCHI_KEY>
AELQNMHOLDHBFA-VVSAWPALSA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0011470852649933

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98813207252531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.4993614283333334

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.716731374701519

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0131597965048678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279761517333

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
77.9402

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$