6288
  -OEChem-02210614302D

 17 16  0     1  0  0  0  0  0999 V2000
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADhPAgACAIGgAACQACQAAAIAAAACAAAAACAgQAAEAIAAAAAABQFAEAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-amino-3-hydroxy-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-3.036

> <PUBCHEM_OPENEYE_MF>
C4H9NO3

> <PUBCHEM_OPENEYE_MW>
119.119

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

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

> <PUBCHEM_CACTVS_TPSA>
83.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3488

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00188

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.103
Is a reactant or product of enzyme EC 4.1.2.5
Is a reactant or product of enzyme EC 4.2.3.1
Is a reactant or product of enzyme EC 4.3.1.19
Is a reactant or product of enzyme EC 5.1.1.6
Is a reactant or product of enzyme EC 6.1.1.3

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-3-hydroxybutyric acid
72-19-5
C00188
L-Threonine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
72-19-5

> <PUBCHEM_XREF_EXT_ID>
C00188

> <PUBCHEM_GENBANK_PROTEIN_ID>
5107656
9955215
9955216
9955217
9955218
9955219
9955220
12084202
12084203
14719481
14719482
14719483
14719484
20664135
20664136
20664137
20664138
20664139
20664140
20664141
20664142
27573804
27573805
27573806
27573807
27573808
27573809
27573810
27573811
27573850
27573851
27573852
27573853
38492559
38492560
38492561
38492562
39654919
39654920
39654921
39654922
40889885
40889886
40889887
40889888
52695581
52695582
56966069
56966071
56966072
56966073
66360294
66360295
66360296
66360297
71041761
71041977
73535478

> <PUBCHEM_GENBANK_NUCLEOTIDE_ID>
5107657
20664143
20664144
20664145
20664146
20664147
20664148
20664149
20664150

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00188

> <PUBCHEM_CID_ASSOCIATIONS>
6288  1

> <PUBCHEM_BONDANNOTATIONS>
2  6  5
3  7  6

$$$$