Hesperidin
  Mrv2104 06072104222D          

 43 47  0  0  1  0            999 V2000
    8.9890   -2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -6.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -6.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -3.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.8971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8443   -2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -1.6596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1298   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0136   -1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.2471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4425   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -0.4221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4425   -0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0136    0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4154   -0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -1.2471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5588   -0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -1.6596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9877   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877   -2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -3.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890   -4.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  1  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000381

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
QUQPHWDTPGMPEX-LLHRBZKSSA-N

> <FORMULA>
C28H34O15

> <MOLECULAR_WEIGHT>
610.565

> <EXACT_MASS>
610.189770395

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.025627769643003392

> <JCHEM_AVERAGE_POLARIZABILITY>
60.286453888810016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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>
-0.27

> <JCHEM_LOGP>
-0.31455698766666607

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.819837030926854

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.609445995469542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
140.76700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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

$$$$