Dihydrocaffeic acid 4-O-glucuronide
  Mrv2104 06072104292D          

 25 26  0  0  1  0            999 V2000
    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
    0.9378   -6.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -7.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2233   -8.1958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9378   -8.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6523   -8.1958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6523   -7.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -8.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -8.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -6.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -9.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -9.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  1  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001205

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O10/c16-7-5-6(2-4-9(17)18)1-3-8(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?/m0/s1

> <INCHI_KEY>
DUTJMLCURMYWCW-HXMBFPRCSA-N

> <FORMULA>
C15H18O10

> <MOLECULAR_WEIGHT>
358.299

> <EXACT_MASS>
358.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0012684000200585

> <JCHEM_AVERAGE_POLARIZABILITY>
33.025159771236915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.4993614283333334

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7353269744123927

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9585986983937547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975275015

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
77.94019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$