Naringin 6'-malonate
  Mrv2104 06072104222D          

 47 51  0  0  0  0            999 V2000
    0.0000    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0713    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 23 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000391

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)

> <INCHI_KEY>
YCOQCRMFNLZUCL-UHFFFAOYNA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.585

> <EXACT_MASS>
666.179599635

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0288139056423746

> <JCHEM_AVERAGE_POLARIZABILITY>
64.10111482705861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.17646813433333486

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.579346622872158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730318103290737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218262944907

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
149.79940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$