Mrv0541 02241211212D          

 52 57  0  0  0  0            999 V2000
   -1.4433    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    4.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -3.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -3.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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
  5 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032650

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3

> <INCHI_KEY>
YZCAVCYYHPLAIN-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41141448929332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.2891213323333326

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44010261660668

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889139648085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010427

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
169.03379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Frangulatrioside A

> <CAS>
123618-28-0

$$$$