Mrv0541 02241223372D          

 40 42  0  0  0  0            999 V2000
   -2.8522    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -2.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  2  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 29 30  2  0  0  0  0
 29 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007006

> <DATABASE_NAME>
foodb

> <SMILES>
OC(C(OC1=CC=C(\C=C\C(=O)OC(CC2=CC=C(O)C(O)=C2)C(O)=O)C=C1O)C(O)=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+

> <INCHI_KEY>
AZOCLKLJIKZOLF-FPYGCLRLSA-N

> <FORMULA>
C27H24O13

> <MOLECULAR_WEIGHT>
556.4717

> <EXACT_MASS>
556.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.11063088158816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.326967465

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.420655185049755

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8146779962999933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.122743838010803

> <JCHEM_POLAR_SURFACE_AREA>
231.50999999999996

> <JCHEM_REFRACTIVITY>
135.79920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007006

> <GENERIC_NAME>
Salvianolic acid K

$$$$