Mrv1533004241508452D          

 36 40  0  0  0  0            999 V2000
    6.6902    3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    2.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    4.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    3.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    4.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    4.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253836

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OCC12OC1C(O)C1C=COC(OC3OC(CO)C(O)C(O)C3O)C21

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3

> <INCHI_KEY>
JANLDILJJLTVDB-UHFFFAOYSA-N

> <FORMULA>
C23H28O13

> <MOLECULAR_WEIGHT>
512.464

> <EXACT_MASS>
512.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.107764598535724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl)methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.3977403483333328

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195570707625556

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.991222633698774

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
197.13

> <JCHEM_REFRACTIVITY>
115.45760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl)methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0253836

> <GENERIC_NAME>
Kutkoside

$$$$