Mrv0541 02271201332D          

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   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8405   -5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2704   -4.2568    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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 28 13  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 35 33  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  6  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 40 41  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
CHEM041544

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-19(33)21(35)23(37)27(41-9)40-8-18-20(34)22(36)24(38)28(44-18)43-17-7-12-13(30)5-11(29)6-16(12)42-25(17)10-3-14(31)26(39-2)15(32)4-10/h3-7,9,18-24,27-28,33-38H,8H2,1-2H3,(H3-,29,30,31,32)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,27+,28+/m0/s1

> <INCHI_KEY>
SFXLOSJBJDDYOX-DKNVIHETSA-O

> <FORMULA>
C28H33O16

> <MOLECULAR_WEIGHT>
625.552

> <EXACT_MASS>
625.176860008

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
60.037809684259834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.8967999999999998

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576270213649936

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396895515559923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
261.59

> <JCHEM_REFRACTIVITY>
153.59029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Methyldelphinidin 3-rutinoside

$$$$