Mrv2104 03222310592D          

 23 24  0  0  0  0            999 V2000
    1.3926   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -0.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    2.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7507    2.8495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4651    2.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652    1.6119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7506    1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    2.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    2.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941    1.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  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
  9 13  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  1  0  0  0
 13 21  1  6  0  0  0
 14 20  1  1  0  0  0
 15 19  1  6  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002844

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/s2

> <INCHI_KEY>
UJBQYMIQTYWRFA-XALMADRXNA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999337880571277

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72867215774633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.6403647716666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8695829988659107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20012927251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826762249439

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
71.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$