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>
150977

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000107437

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Carboxymethyl)trimethylammonium hydroxide, inner salt
1-Carboxy-N,N,N-trimethylmethanaminium hydroxide, inner salt
107-43-7
11042-12-9
2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt
24980-93-6
4-04-00-02369 (Beilstein Handbook Reference)
45631-77-4
590-30-7
590-46-5
AI3-24187
AI3-52598
Abromine
BETAINE
BRN 3537113
EINECS 203-490-6
Glycine betaine
Glycine, trimethylbetaine
Glycocoll betaine
Glycylbetaine
Glykokollbetain [German]
Jortaine
Loramine AMB 13
Lycine
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt
Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt
NSC 166511
Oxyneurine
Rubrine C
Trimethylaminoacetic acid
Trimethylglycine
Trimethylglycocoll
alpha-Earleine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-43-7
11042-12-9
24980-93-6
45631-77-4
590-30-7
590-46-5

> <PUBCHEM_XREF_EXT_ID>
000107437

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000107437

> <PUBCHEM_CID_ASSOCIATIONS>
247  1
248  3

$$$$