Mrv0541 05061308042D          

 38 40  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    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
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    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
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    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
    7.1447   -1.6500    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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  8  3  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  1  1  0  0  0  0
 34 16  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36 15  1  0  0  0  0
 36 25  1  0  0  0  0
 37 18  1  0  0  0  0
 37 25  1  0  0  0  0
 38 19  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034774

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-

> <INCHI_KEY>
RSANRMXIULPPSK-LNPZZTDESA-N

> <FORMULA>
C25H31NO12

> <MOLECULAR_WEIGHT>
537.5131

> <EXACT_MASS>
537.184625461

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.21671566605255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.9817391806666648

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.505915570790666

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.866715699855595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084331587131

> <JCHEM_POLAR_SURFACE_AREA>
208.38999999999993

> <JCHEM_REFRACTIVITY>
129.11369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0034774

> <GENERIC_NAME>
3-Demethylsimmondsin 2'-(Z)-ferulate

$$$$