439159
  -OEChem-02210610232D

 20 20  0     1  0  0  0  0  0999 V2000
    4.2839   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5929   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.0877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5929   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAAGAABQgACICAACAAAgIABAAQAAEBFIAAQAABYFAEAAAAcA4AAgwgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

> <PUBCHEM_IUPAC_NAME>
(2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-furan-3-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2u,5-/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
-1.305

> <PUBCHEM_OPENEYE_MF>
C6H8O6

> <PUBCHEM_OPENEYE_MW>
176.124

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

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

> <PUBCHEM_CACTVS_TPSA>
107.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_SUBSTANCE_ID>
3372

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00072

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.3.24
Is a reactant or product of enzyme EC 1.3.2.3
Is a reactant or product of enzyme EC 1.6.5.4
Is a reactant or product of enzyme EC 1.8.5.1
Is a reactant or product of enzyme EC 1.10.2.1
Is a reactant or product of enzyme EC 1.10.3.3
Is a reactant or product of enzyme EC 1.11.1.11
Is a reactant or product of enzyme EC 1.13.11.13
Is a reactant or product of enzyme EC 1.14.11.1
Is a reactant or product of enzyme EC 1.14.11.2
Is a reactant or product of enzyme EC 1.14.11.3
Is a reactant or product of enzyme EC 1.14.11.4
Is a reactant or product of enzyme EC 1.14.11.6
Is a reactant or product of enzyme EC 1.14.11.7
Is a reactant or product of enzyme EC 1.14.11.8
Is a reactant or product of enzyme EC 1.14.11.9
Is a reactant or product of enzyme EC 1.14.11.10
Is a reactant or product of enzyme EC 1.14.11.11
Is a reactant or product of enzyme EC 1.14.11.14
Is a reactant or product of enzyme EC 1.14.11.15
Is a reactant or product of enzyme EC 1.14.11.17
Is a reactant or product of enzyme EC 1.14.17.1
Is a reactant or product of enzyme EC 1.14.17.3
Is a reactant or product of enzyme EC 1.14.-.-
Is a reactant or product of enzyme EC 5.4.99.3

> <PUBCHEM_SUBSTANCE_SYNONYM>
50-81-7
Ascorbate
Ascorbic acid
C00072
L-Ascorbate
L-Ascorbic acid
Vitamin C

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-81-7

> <PUBCHEM_XREF_EXT_ID>
C00072

> <PUBCHEM_GENBANK_PROTEIN_ID>
442635
442636
493837
493838
493839
493840
493841
493842
1420981
1420982
1420983
1420984
3891388
6137399
6137406
20663628
20663629
20663769
20663770
29726917
29726918
34809902
37927284
37927285
37927286
37927287
37927292
37927293
37927294
37927295
49258967
50513888
56553871
56553872
71042290
71042291
71042292
71042293
71042294
71042295
71042296
71042297
71042298
71042299
71042300
71042301

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00072

> <PUBCHEM_CID_ASSOCIATIONS>
439159  1

> <PUBCHEM_BONDANNOTATIONS>
1  13  6
4  9  3

$$$$