Eriocitrin
  Mrv2104 06072104222D          

 42 46  0  0  1  0            999 V2000
   -5.0013   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    0.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
  4 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000377

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
OMQADRGFMLGFJF-GDRLQRQZSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.538

> <EXACT_MASS>
596.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0344175648527451

> <JCHEM_AVERAGE_POLARIZABILITY>
57.70502569352493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.46045104366666645

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.31429071955271

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.536076051024976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859942971166

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
136.28470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$