Mrv0541 02271201292D          

 32 35  0  0  0  0            999 V2000
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    2.5003    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5002   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5002   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6442   -0.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3586    0.3298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3586    1.1548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6442    1.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9297    1.1548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0731   -0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 26  7  1  1  0  0  0
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 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041759

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
DFIUUCDSSKATFP-DNPGXZAYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52937840464256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.8873144950000008

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.921820317841155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2136269014547363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613771284

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
103.30159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0041759

> <GENERIC_NAME>
Naringenin 4'-O-glucuronide

$$$$