Mrv1652305271900232D          

 41 45  0  0  1  0            999 V2000
   21.7678  -13.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3420  -13.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4965  -16.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7614  -11.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2062  -15.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6192  -11.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1999  -13.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1871  -10.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8721  -16.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8572  -12.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0612  -15.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1967  -13.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4296  -13.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4296  -16.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7805  -16.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6256  -13.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0580  -14.3053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4806  -12.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7772  -15.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9096  -12.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7709  -13.8900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4774  -11.8248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4901  -15.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9063  -11.8193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4870  -14.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1903  -11.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7151  -14.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7151  -15.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4296  -15.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8815  -15.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6291  -14.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717  -13.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1441  -14.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0006  -13.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1441  -15.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6291  -15.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8815  -13.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5717  -13.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2862  -12.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2862  -14.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0006  -13.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 21  1  1  6  0  0  0
 17  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
 22  4  1  6  0  0  0
 23  5  1  6  0  0  0
 24  6  1  1  0  0  0
 25  7  1  1  0  0  0
 26  8  1  6  0  0  0
  9 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 33  1  0  0  0  0
 14 29  2  0  0  0  0
 19 15  1  1  0  0  0
 20 16  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  1  0  0  0
 28 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 36  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  2  0  0  0  0
 34 40  2  0  0  0  0
 34 41  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011866

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <INCHI_KEY>
DFPMSGMNTNDNHN-ZPHOTFPESA-N

> <FORMULA>
C27H32O14

> <MOLECULAR_WEIGHT>
580.5346

> <EXACT_MASS>
580.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.192538149282456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.15688572199999937

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.530202112756454

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579343377607254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
134.30379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naringin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011866

> <GENERIC_NAME>
Naringin

$$$$