Mrv0541 05061305282D          

 36 36  0  0  0  0            999 V2000
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 11  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 35 20  1  0  0  0  0
 35 25  1  0  0  0  0
 36 25  1  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024750

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC(O)\C=C(/C)C(O)=O)=C/CC\C(CO)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-

> <INCHI_KEY>
XQQKZIVFXGPJHN-KMRBWUSPSA-N

> <FORMULA>
C26H42O10

> <MOLECULAR_WEIGHT>
514.6057

> <EXACT_MASS>
514.277797564

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
56.05422706892333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.876195732333335

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.208600021085791

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.842929006332018

> <JCHEM_PKA_STRONGEST_BASIC>
-1.943640140621865

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
135.2325

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Capsianoside V

> <CAS>
121924-06-9

$$$$