Mrv2104 06072104302D          

 35 38  0  0  1  0            999 V2000
    6.8910   -4.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -4.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -3.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -3.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -4.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -5.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224   -3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -4.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3260   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -3.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -4.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -5.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432   -2.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -6.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6100   -5.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -6.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8967   -7.0325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6116   -7.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3247   -7.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794   -5.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -8.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -7.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -7.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -4.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -6.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150   -1.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354   -3.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  9 10  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 24 25  1  0  0  0  0
 27 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  6  0  0  0
 26 27  1  0  0  0  0
 28 32  2  0  0  0  0
 27 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  1  0  0  0
 23 24  1  0  0  0  0
 26 29  1  1  0  0  0
 28 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 22 19  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001427

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C(O)=C3)=CC(O)=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1

> <INCHI_KEY>
XGWJLEVLXQJUCL-JENRNSKYSA-N

> <FORMULA>
C21H18O14

> <MOLECULAR_WEIGHT>
494.361

> <EXACT_MASS>
494.06965526

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.919479276105601

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67253817411288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.7450594129999997

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.3279751021677155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6660709001936493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.95484698279467

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999998

> <JCHEM_REFRACTIVITY>
110.85489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myricetin 5-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$