Mrv0541 02241200512D          

 21 22  0  0  1  0            999 V2000
   18.0930   -7.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -7.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0930   -9.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5220   -8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5220   -6.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2364   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0930   -8.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785   -8.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8075   -8.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3785   -7.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8075   -7.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5220   -7.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -6.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9495   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9495   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2350   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2350   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9495   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  6  0  0  0
  2 14  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010350

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OCCC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
HIXLLXLCNONZRH-BYNIDDHOSA-N

> <FORMULA>
C14H18O7

> <MOLECULAR_WEIGHT>
298.2885

> <EXACT_MASS>
298.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.446530096532772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
0.043996146000000194

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.228029159334785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5183508045682017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686492108745991

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
69.90960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010350

> <GENERIC_NAME>
2-Phenylethanol glucuronide

$$$$