Mrv0541 09041208162D          

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   -1.1876    1.8736    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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    1.1283   -0.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9611    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3786    1.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3433    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5597   -0.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0607    1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2542   -2.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11  6  1  1  0  0  0
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 34 37  1  6  0  0  0
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 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
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  9 10  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
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 19 44  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
CHEM031490

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

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

> <INCHI_KEY>
IWTWNQZWPPSSQB-MTUZZJJTSA-O

> <FORMULA>
C28H33O16

> <MOLECULAR_WEIGHT>
625.552

> <EXACT_MASS>
625.176860008

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89576237355144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-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>
0.76

> <JCHEM_LOGP>
-0.8967999999999998

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.542552583273891

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358364162027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
261.59

> <JCHEM_REFRACTIVITY>
153.59030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-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>
Petunidin 3-rutinoside

> <CAS>
39824-84-5

$$$$