Mrv0541 02241221022D          

 38 41  0  0  0  0            999 V2000
   -0.7145   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6664    1.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789    0.3217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6664   -0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
  2 21  1  0  0  0  0
 27 21  1  1  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
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023807

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/t14-,18-,20+,22-,24-/m1/s1

> <INCHI_KEY>
FIVFPODHFQLHTO-ZQIGZIPLSA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.4231

> <EXACT_MASS>
534.100955412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.880437279109486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.5251505486666666

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.461231687131363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367938132485547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

> <JCHEM_REFRACTIVITY>
122.52129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigenin 7-(6''-malonylglucoside)

> <CAS>
86546-87-4

$$$$