247
  -OEChem-02210610252D

 19 18  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7 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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADBAAAACAIEgAAAAAOQAAAIAAAACAAAAACIAAAAAAIAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-trimethylammonioacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-trimethylammonioacetate

> <PUBCHEM_IUPAC_NAME>
2-trimethylammonioacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-trimethylammonioethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-trimethylammonioacetate

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <PUBCHEM_OPENEYE_MF>
C5H11NO2

> <PUBCHEM_OPENEYE_MW>
117.146

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
40.13

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3985

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00719

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.99.1
Is a reactant or product of enzyme EC 1.2.1.8
Is a reactant or product of enzyme EC 2.1.1.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
107-43-7
Betaine
C00719
Glycine betaine
Trimethylaminoacetate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-43-7

> <PUBCHEM_XREF_EXT_ID>
C00719

> <PUBCHEM_GENBANK_PROTEIN_ID>
3114466
3114467
3114468
3114469
6729713
8569677
8569678
8569679
24158890
24158891
24158892
24158893
49259376
49259377
49259378
49259379
55670693
55670694
55670695
55670696
55670703
55670704
55670705
55670706

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00719

> <PUBCHEM_CID_ASSOCIATIONS>
247  1
248  3

$$$$