Mrv0541 02241219112D          

 35 38  0  0  0  0            999 V2000
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    0.7613   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -9.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -9.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -9.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -8.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0468   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6677   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6677   -5.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -6.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -3.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1903   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 17  2  0  0  0  0
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  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 34  1  0  0  0  0
  2 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019095

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

> <INCHI_KEY>
DUBPGEJGGVZKDD-PFKOEMKTSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.4408

> <EXACT_MASS>
488.13186161

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49546787877854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.7458237626666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201805969901248

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962557619842922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102835136934

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
117.46109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019095

> <GENERIC_NAME>
6''-Acetylglycitin

$$$$