122400995
  Mrv2104 02212416372D          

 30 33  0  0  0  0            999 V2000
    4.2364   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898    4.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.9482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5219   -3.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3798    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    3.9465    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 21  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 22  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  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 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  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>
PHUB003026

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=C(C2)C=CC(O)=C3)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)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-/s2

> <INCHI_KEY>
VIKIIYUHWNDRNI-XTJIRPOPNA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.001460864838423

> <JCHEM_AVERAGE_POLARIZABILITY>
41.13689313471744

> <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-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}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>
9.784875016671311

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2656445776163974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613770613

> <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-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$