Isopeonidin 3-rutinoside
  Mrv2104 06072104292D          

 44 48  0  0  1  0            999 V2000
    5.8706   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -3.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -4.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -3.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    2.6029    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.7136    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7286    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2996   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7272   -3.9972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127   -3.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5851    0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1561   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5851    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
  5 17  1  0  0  0  0
 23  6  1  6  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 21  9  1  6  0  0  0
 22 10  1  6  0  0  0
 11 28  2  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 38  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
PHUB001295

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C1=C(O[C@H]2OC(CO[C@H]3OC(C)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(O)C2O)C(=[O+]C2=CC(O)=CC(O)=C12)C1=CC=C(OC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10?,19?,20-,21+,22-,23?,24?,25?,27+,28+/m1/s1

> <INCHI_KEY>
CLKYQBTVJZYKOK-JEHDHEKGSA-O

> <FORMULA>
C28H33O15

> <MOLECULAR_WEIGHT>
609.556

> <EXACT_MASS>
609.181396783

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11658512406919685

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15556546667094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.6123999999999983

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.5846542281715035

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039422873525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860595724386

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
151.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,5R)-3,4,5-trihydroxy-6-({[(2S,4R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$