92023653
  -OEChem-09272320552D

 29 29  0     1  0  0  0  0  0999 V2000
    5.1350    1.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  6  0  0  0
  4 27  1  0  0  0  0
 11  5  1  1  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  6  0  0  0
 12 19  1  0  0  0  0
 13 15  1  6  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92023653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABoAAAAAAADAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2,6-dimethyl-tetrahydropyran-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2,6-dimethyl-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2,6-dimethyloxan-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4S,5S,6R)-2,6-dimethyl-4,5-bis(oxidanyl)oxan-3-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(2S,3S,4S,5S,6R)-4,5-dihydroxy-2,6-dimethyl-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O7S/c1-3-5(8)6(9)7(4(2)13-3)14-15(10,11)12/h3-9H,1-2H3,(H,10,11,12)/t3-,4+,5-,6+,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLMDZXKCTWKRSQ-IBISWUOJSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
242.04602395

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
242.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)C)OS(=O)(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)OS(=O)(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.04602395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  14  6
13  15  6
9  3  6
10  4  6
11  5  5

$$$$