Mrv0541 05061312262D          

 42 46  0  0  0  0            999 V2000
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37  1  1  0  0  0  0
 37 17  1  0  0  0  0
 38  9  1  0  0  0  0
 38 26  1  0  0  0  0
 39 16  2  0  0  0  0
 39 24  1  0  0  0  0
 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 19  1  0  0  0  0
 41 27  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
CHEM034305

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1

> <INCHI_KEY>
PYUGATAPBPHGFK-UHFFFAOYSA-O

> <FORMULA>
C27H31O15

> <MOLECULAR_WEIGHT>
595.526

> <EXACT_MASS>
595.166295322

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27200992134273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.0255000000000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538789446102224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.395522207792117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999993

> <JCHEM_REFRACTIVITY>
147.19060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Peonidin 3-lathyroside

> <CAS>
155380-00-0

$$$$