Mrv1652305221919592D          

 48 49  0  0  1  0            999 V2000
   -1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6480    7.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    7.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8855    6.5704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4730    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    5.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6480    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9520    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    7.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    6.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    5.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  6  0  0  0
  8  4  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
  5 23  1  6  0  0  0
  6 24  1  6  0  0  0
  9 25  1  6  0  0  0
 10 26  1  1  0  0  0
 11 27  1  6  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 32  8  1  0  0  0  0
 32 18  1  0  0  0  0
 15 33  1  6  0  0  0
 18 33  1  6  0  0  0
 16 34  1  1  0  0  0
 17 34  1  1  0  0  0
  5 35  1  6  0  0  0
  6 36  1  6  0  0  0
  7 37  1  1  0  0  0
  8 38  1  6  0  0  0
  9 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
 13 43  1  6  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  1  0  0  0
 17 47  1  6  0  0  0
 18 48  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB001196

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1

> <INCHI_KEY>
RXVWSYJTUUKTEA-CGQAXDJHSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11964967084575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-7.110031854333333

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.240552515204584

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.793329096576274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524726656992512

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
102.17219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-maltotriose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001196

> <GENERIC_NAME>
Maltotriose

$$$$