Mrv2104 02212416312D          

 30 33  0  0  1  0            999 V2000
    4.2364   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -4.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    4.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -3.5326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219   -3.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -2.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -2.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4043    1.4718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6882    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
  2 20  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003025

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C[C@H](CO3)C3=CC=C(O)C=C3)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1

> <INCHI_KEY>
XDPLKWRSVXUQBN-LVEHSUOCSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00037622322778008675

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19513183210771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
1.243884321999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.152258171525547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.013641424478786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826769716235

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
100.97200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$