Mrv1652303082006132D          

 27 28  0  0  0  0            999 V2000
   -1.4278   -1.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1415   -0.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8556   -1.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1422   -2.2818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7108   -2.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -1.8645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5622   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -3.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -2.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7107    1.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0049   -0.2194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7205    1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    3.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  7 10  1  6  0  0  0
  5  7  1  0  0  0  0
  1 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 20  1  0  0  0  0
 14 11  1  1  0  0  0
 22 24  1  0  0  0  0
  8 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB031168

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1

> <INCHI_KEY>
CSKKDSFETGLMSB-NRZPKYKESA-N

> <FORMULA>
C17H24O10

> <MOLECULAR_WEIGHT>
388.3665

> <EXACT_MASS>
388.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13961552927309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.6899511996666665

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.187394981609977

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205711973943044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592584

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
88.52059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-secologanin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031168

> <GENERIC_NAME>
secologanin

$$$$