Quercetin 3-O-rhamnosyl-galactoside
  Mrv2104 06072104252D          

 43 47  0  0  1  0            999 V2000
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    1.7114   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7114    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8548   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8548   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  6  0  0  0
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M  END
> <DATABASE_ID>
PHUB000713

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m1/s1

> <INCHI_KEY>
FYBMGZSDYDNBFX-FRGHCPTHSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473743053329295

> <JCHEM_AVERAGE_POLARIZABILITY>
57.204352694736016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872517130874292

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372404347504425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489573996

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.1451

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$