6441188
  Mrv0541 02271202152D          

 52 56  0  0  1  0            999 V2000
    6.0032   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    3.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.4299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4846   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 38  1  0  0  0  0
 41  7  1  6  0  0  0
  8 37  1  0  0  0  0
  9 37  2  0  0  0  0
 10 38  2  0  0  0  0
 11 43  1  0  0  0  0
 12 45  1  0  0  0  0
 13 47  1  0  0  0  0
 14 47  2  0  0  0  0
 15 50  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 21  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 35  2  0  0  0  0
 30 33  1  0  0  0  0
 30 37  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041688

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@H]([C@@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31-,32+/m1/s1

> <INCHI_KEY>
SNKFFCBZYFGCQN-RDHSGEKBSA-N

> <FORMULA>
C36H30O16

> <MOLECULAR_WEIGHT>
718.6138

> <EXACT_MASS>
718.153384912

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
69.28377365180906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2E)-3-[(2R,3R)-3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.987507691666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3760629515410283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7735696234380063

> <JCHEM_PKA_STRONGEST_BASIC>
-5.107139298486509

> <JCHEM_POLAR_SURFACE_AREA>
278.04

> <JCHEM_REFRACTIVITY>
177.00089999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2E)-3-[(2R,3R)-3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Salvianolic acid B

> <CAS>
121521-90-2

$$$$