445929
  -OEChem-02210611022D

 23 23  0     1  0  0  0  0  0999 V2000
    3.4030    0.5000    0.0000 C   0  0  1  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  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
    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
    6.8671    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 H   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
    2.5369    1.6200    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
    6.0010   -1.6200    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  1  1  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  4 17  1  0  0  0  0
  5  6  1  6  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 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
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
445929

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAGgAAAAAIAACwFAgACAADgAAGAACQAAAIAAACCAAAAABAAQAAEBEAAAQAABYFAEACAAcAIAxsygEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
-2.71

> <PUBCHEM_OPENEYE_MF>
C6H10O7

> <PUBCHEM_OPENEYE_MW>
194.139

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(C(C(OC(C1O)O)C(=O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
127.45

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_SUBSTANCE_ID>
3885810

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
009046382

> <PUBCHEM_SUBSTANCE_SYNONYM>
25990-10-7
37331-21-8
9046-38-2
Calcium pectate
Calcium polygalacturonate
D-Galacturonan
Galacturonan
Pectate
Pectic acid
Polygalacturonic acid
Sodium pectate
Sulfated polygalacturonic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
25990-10-7
37331-21-8
9046-38-2

> <PUBCHEM_XREF_EXT_ID>
009046382

> <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=009046382

> <PUBCHEM_CID_ASSOCIATIONS>
445929  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  5
2  8  5
3  9  6
4  10  6
5  6  6

$$$$