Mrv0541 02241216562D          

 18 18  0  0  0  0            999 V2000
   -0.4812   -1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    0.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031836

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(OC1OC(CO)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3

> <INCHI_KEY>
CQWWASNOGSDPRL-UHFFFAOYSA-N

> <FORMULA>
C11H19NO6

> <MOLECULAR_WEIGHT>
261.2717

> <EXACT_MASS>
261.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03756253697162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.2972210756666667

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199438603722836

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208883492441648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084073599132

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
59.22799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epiheterodendrin

> <CAS>
57103-47-6

> <SYNONYMS>
Heterodendrin

$$$$