Mrv0541 05061308282D          

 42 46  0  0  0  0            999 V2000
    6.2372    4.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    3.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
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 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035444

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3

> <INCHI_KEY>
DFVHSVJRAHZUGZ-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.641171196115465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.614768371

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.025277338774087

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797949786226448

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569267272

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
137.27499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0035444

> <GENERIC_NAME>
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]

> <SYNONYMS>
7,4'-Dihydroxyflavanone 4'-[3-acetylapiosy-L(1->2)-glucoside]; Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]

$$$$