Mrv0541 02241212112D          

 34 38  0  0  0  0            999 V2000
    1.4292    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    1.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2067    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817    2.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9692    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 29 34  1  1  0  0  0
 28 24  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB000225

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14-,16+,21-/m0/s1

> <INCHI_KEY>
HRUPKKAITRRGMV-GLEFEWGCSA-N

> <FORMULA>
C21H16O13

> <MOLECULAR_WEIGHT>
476.3439

> <EXACT_MASS>
476.059090598

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.087807668408175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.1193146770000002

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.580903484506994

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8294418680461995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.623352837874834

> <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

> <JCHEM_REFRACTIVITY>
105.94099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000225

> <GENERIC_NAME>
Ellagic acid acetyl-arabinoside

$$$$