442988
  -OEChem-05092411322D

 40 41  0     1  0  0  0  0  0999 V2000
    6.8671   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0991    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4791    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 18  1  0  0  0  0
 11  2  1  1  0  0  0
  2 32  1  0  0  0  0
 14  3  1  1  0  0  0
  3 33  1  0  0  0  0
 16  4  1  1  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 24  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIwDoAABgCIAiDSCAICAAAkIAAAiAFGiMgJNzKCNRqCcQElwBULuYfK7DzOIAABCAAAQABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4R,5R)-1,3,4-tris(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4R,5R)-3-galloyloxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LDPLFHGGZNSKDS-FTBFGRRBSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
344.07434670

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O10

> <PUBCHEM_MOLECULAR_WEIGHT>
344.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.07434670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
19  20  8
19  21  8
11  2  5
20  23  8
21  22  8
22  24  8
23  24  8
14  3  5
16  4  5

$$$$