7027
  -OEChem-02210611032D

 22 22  0     1  0  0  0  0  0999 V2000
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  4 15  1  0  0  0  0
  5  6  1  6  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7027

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAAGAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABYFAEACAAMAIAxsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-2.571

> <PUBCHEM_OPENEYE_MF>
C6H10O6

> <PUBCHEM_OPENEYE_MW>
178.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(=O)O1)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
107.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_SUBSTANCE_ID>
150049

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000090802

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,5-D-Gluconolactone
1,5-Gluconolactone
1335-57-5
4253-68-3
71033-49-3
90-80-2
AI3-19578
D-Gluconic acid delta-lactone
D-Gluconic acid lactone
D-Gluconic acid, delta-lactone
D-Gluconic acid-delta-lactone
D-Gluconic delta-lactone
D-Glucono-1,5-lactone
D-delta-Gluconolactone
Deltagluconolactone
EINECS 202-016-5
GLUCONOLACTONE
Gluconic acid lactone (6CI)
Gluconic acid, delta-lactone, D-
Gluconic delta-lactone
Glucono delta lactone
Glucono delta-lactone
HSDB 488
beta-Glucono-1,5-lactone
delta-D-Gluconolactone
delta-Gluconolactone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1335-57-5
4253-68-3
71033-49-3
90-80-2

> <PUBCHEM_XREF_EXT_ID>
000090802

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000090802

> <PUBCHEM_CID_ASSOCIATIONS>
7027  1

> <PUBCHEM_BONDANNOTATIONS>
2  8  5
3  9  6
4  10  5
5  6  6

$$$$