Mrv0541 05061308022D          

 38 41  0  0  0  0            999 V2000
   -1.0780    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  8  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26  9  1  0  0  0  0
 27 13  1  0  0  0  0
 28 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
 35 10  1  0  0  0  0
 35 23  1  0  0  0  0
 36 11  1  0  0  0  0
 36 17  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 23  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028749

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+

> <INCHI_KEY>
WJPRKOJNQIZCGY-ZZXKWVIFSA-N

> <FORMULA>
C25H28O13

> <MOLECULAR_WEIGHT>
536.482

> <EXACT_MASS>
536.152990982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
52.668600736212056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5622886276666665

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.397900300827887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0966800307769455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602026636

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
126.56599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vaccinoside

> <CAS>
36138-58-6

> <TYPES>
PFAS; Phytotoxin

$$$$