Mrv1533007131514022D          

 39 44  0  0  1  0            999 V2000
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -0.0049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3025   -0.6890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4795   -0.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1177    0.1098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789    0.7938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9485   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    1.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    2.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23  6  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27  7  1  0  0  0  0
 27 13  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 29  8  1  0  0  0  0
 29 16  1  0  0  0  0
 30  9  1  0  0  0  0
 22 30  1  1  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
 12 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 20 37  1  1  0  0  0
 21 38  1  1  0  0  0
 22 39  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB030080

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12COC3=C(C=CC(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)[C@]1([H])OC1=CC3=C(OCO3)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
VGSYCWGXBYZLLE-QEEQPWONSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94438071422702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.022060036333333283

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090792974335

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140018647128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225645

> <JCHEM_POLAR_SURFACE_AREA>
136.3

> <JCHEM_REFRACTIVITY>
104.50919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifolirhizin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030080

> <GENERIC_NAME>
(-)-maackiain-3-O-glucoside

$$$$