6287
  -OEChem-02210614352D

 19 18  0     1  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKA0ACAIEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAAAAABAEAEAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-methyl-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-2.193

> <PUBCHEM_OPENEYE_MF>
C5H11NO2

> <PUBCHEM_OPENEYE_MW>
117.146

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3483

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00183

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.1.8
Is a reactant or product of enzyme EC 1.4.1.9
Is a reactant or product of enzyme EC 2.6.1.6
Is a reactant or product of enzyme EC 2.6.1.32
Is a reactant or product of enzyme EC 2.6.1.42
Is a reactant or product of enzyme EC 2.6.1.66
Is a reactant or product of enzyme EC 4.1.1.14
Is a reactant or product of enzyme EC 6.1.1.9
Is a reactant or product of enzyme EC 6.3.2.26

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-3-methylbutyric acid
72-18-4
C00183
L-Valine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
72-18-4

> <PUBCHEM_XREF_EXT_ID>
C00183

> <PUBCHEM_GENBANK_PROTEIN_ID>
1942796
1942797
3212298
3212299
3212300
12084715
12084716
13786630
13786631
13786632
13786633
13786634
13786635
14719457
14719458
14719459
14719460
14719461
14719462
14719463
14719464
14719465
27065242
27065243
27065246
27065247
28948386
28948387
30749292
30749293
30749294
30749295
30749296
30749297
33357071
33357072
71041828
71041829

> <PUBCHEM_GENBANK_NUCLEOTIDE_ID>
12084717
12084718
28948388
28948389

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00183

> <PUBCHEM_CID_ASSOCIATIONS>
6287  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$