10690
  -OEChem-02210611032D

 25 24  0     1  0  0  0  0  0999 V2000
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0600    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  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  6  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  6  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABYFAEAAAAEAIARsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
-3.304

> <PUBCHEM_OPENEYE_MF>
C6H12O7

> <PUBCHEM_OPENEYE_MW>
196.155

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

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

> <PUBCHEM_CACTVS_TPSA>
138.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
153991

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000526954

> <PUBCHEM_SUBSTANCE_SYNONYM>
10101-21-0
10361-31-6
13005-35-1
14906-97-9
2,3,4,5,6-Pentahydroxyhexanoic acid
22830-45-1
299-27-4
35087-77-5
35984-19-1
3632-91-5
4-03-00-01255 (Beilstein Handbook Reference)
526-95-4
527-07-1
60007-93-4
60816-70-8
6485-39-8
82139-35-3
BRN 1726055
D-Gluconic acid
Dextronic acid
EINECS 208-401-4
GLUCONIC ACID
Glosanto
Gluconic acid (VAN)
Gluconic acid, D-
Glycogenic acid
HSDB 487
Maltonic acid
NSC 77381
Pentahydroxycaproic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10101-21-0
10361-31-6
13005-35-1
14906-97-9
22830-45-1
299-27-4
35087-77-5
35984-19-1
3632-91-5
526-95-4
527-07-1
60007-93-4
60816-70-8
6485-39-8
82139-35-3

> <PUBCHEM_XREF_EXT_ID>
000526954

> <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=000526954

> <PUBCHEM_CID_ASSOCIATIONS>
10690  1

> <PUBCHEM_BONDANNOTATIONS>
2  9  6
3  10  6
4  11  6
5  12  5

$$$$