875
  -OEChem-02210614242D

 16 15  0     1  0  0  0  0  0999 V2000
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   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
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   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
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.6500    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
    5.6719    1.5600    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
    7.4040   -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  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABQFAEAAAAEAIAAAQwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tartaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
tartaric acid

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tartaric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H

> <PUBCHEM_CACTVS_XLOGP>
-1.654

> <PUBCHEM_OPENEYE_MF>
C4H6O6

> <PUBCHEM_OPENEYE_MW>
150.087

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
115.06

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4154

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00898

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.93
Is a reactant or product of enzyme EC 3.1.3.2
Is a reactant or product of enzyme EC 4.1.1.73
Is a reactant or product of enzyme EC 4.2.1.32
Is a reactant or product of enzyme EC 5.1.2.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
(+)-Tartaric acid
(2R,3R)-Tartaric acid
(R,R)-Tartaric acid
(R,R)-Tartrate
2,3-Dihydroxybutanedioic acid
87-69-4
C00898
L-Tartaric acid
Tartaric acid
Tartrate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
87-69-4

> <PUBCHEM_XREF_EXT_ID>
C00898

> <PUBCHEM_GENBANK_PROTEIN_ID>
576032
576257
576258
999614
1827635
1827636
1827637
1827638
1942856
1942857
1942858
1942859
1942864
1942865
1942866
1942867
3660342
3660343
3660344
3660345
3891774
6137386
6137408
6137409
6137538
6137670
6137671
6137672
6137673
7767180
9954893
9954894
9954895
9954896
9954897
9954898
9954920
12084603
13786932
13786933
13786934
24158711
24158712
24158713
24158714
24158715
24158716
27574167
27574168
27574169
27574170
27574171
27574172
27574173
27574174
42543045
42543050
42543051
58176620
58176621
58176622
58176623
58176624
58176625
58176626
58176627
58176628
58176629
58176630
58176631
60594488
60594489
62738870
62738871
73535401

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00898

> <PUBCHEM_CID_ASSOCIATIONS>
875  1

> <PUBCHEM_BONDANNOTATIONS>
1  5  3
2  6  3

$$$$