617
  -OEChem-02210611532D

 14 13  0     1  0  0  0  0  0999 V2000
    3.4030    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADhKAgACAAGgAACQACQAAAIAAAACAAAAACAgQAAEAIAAAAAAAQBAEAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H

> <PUBCHEM_CACTVS_XLOGP>
-3.539

> <PUBCHEM_OPENEYE_MF>
C3H7NO3

> <PUBCHEM_OPENEYE_MW>
105.093

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

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

> <PUBCHEM_CACTVS_TPSA>
83.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
3982

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00716

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.1.4.13
Is a reactant or product of enzyme EC 4.3.1.15

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-3-hydroxypropionic acid
3-Hydroxyalanine
56-45-1
C00716
Serine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
56-45-1

> <PUBCHEM_XREF_EXT_ID>
C00716

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00716

> <PUBCHEM_CID_ASSOCIATIONS>
617  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  3

$$$$