107689
  -OEChem-02210611292D

 12 11  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  2  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    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
    5.1350   -0.2500    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   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.0600    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
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
107689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAICgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
lactic acid

> <PUBCHEM_IUPAC_CAS_NAME>
lactic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxypropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lactic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-0.505

> <PUBCHEM_OPENEYE_MF>
C3H6O3

> <PUBCHEM_OPENEYE_MW>
90.0779

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

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

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3486

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00186

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.27
Is a reactant or product of enzyme EC 1.1.2.3
Is a reactant or product of enzyme EC 1.1.99.7
Is a reactant or product of enzyme EC 1.2.1.22
Is a reactant or product of enzyme EC 1.13.12.4
Is a reactant or product of enzyme EC 2.8.3.1
Is a reactant or product of enzyme EC 3.1.6.17
Is a reactant or product of enzyme EC 4.1.2.36
Is a reactant or product of enzyme EC 5.1.2.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-Lactate
79-33-4
C00186
L-Lactate
L-Lactic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
79-33-4

> <PUBCHEM_XREF_EXT_ID>
C00186

> <PUBCHEM_GENBANK_PROTEIN_ID>
229909
229910
230116
230117
230128
230598
230599
230891
231154
231217
231303
443574
443575
443576
443577
494236
494237
494238
494239
494240
494241
494242
494243
494259
494260
640259
640260
1000061
1000062
1065320
1065321
1127122
1127123
1311339
1311340
1311341
1311342
2554656
4699704
4699811
4699812
5107652
5107653
13786847
13786848
13786849
13786850
13786851
13786852
13786853
13786854
13786855
13786856
14278320
14278321
14278477
18158781
18158782
18158783
18158784
20150736
20150737
20150738
20150739
37927123
37927124
46015299
46015300
46015301
46015302
46015303
46015304
46015305
46015306
46015307
46015308
46015309
46015310
46015311
49259196
49259197
49259198
49259206
49259207
49259208
49259209
49259210
49259211
49259212
51247468
51247469
51247470
51247471
51247472
51247473
60594518
61680096
61680097
62737978
62737979
62737980
62737981
66360257
71041682
71041683
71041684
71041685
71041954

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00186

> <PUBCHEM_CID_ASSOCIATIONS>
107689  1

> <PUBCHEM_BONDANNOTATIONS>
2  5  6

$$$$