Mrv2104 06072104292D          

 35 38  0  0  1  0            999 V2000
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    0.6736   -1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -4.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -5.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8987   -5.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -4.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -5.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -5.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8171   -1.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8171   -0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1025    0.2004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3880   -0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3880   -1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  4 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
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 27 33  1  1  0  0  0
 26 34  1  6  0  0  0
 25 35  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001315

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)/t15-,17-,18+,20-,22+/m0/s1

> <INCHI_KEY>
NCHMCZDLVWDQLC-YWQONGFDSA-N

> <FORMULA>
C22H20O13

> <MOLECULAR_WEIGHT>
492.389

> <EXACT_MASS>
492.090390704

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9088126346455354

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21866010706702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.35439996466666684

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.382465685292792

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.057958653352221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760639147

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
113.35629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$