85
  -OEChem-02210610392D

 27 26  0     1  0  0  0  0  0999 V2000
    7.7331   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2220    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3671    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    1.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040   -0.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 27  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
85

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIAADhFAgACAIGgAACAAOQAAAIAAAACAAAAAAIAQAAEAIAAACAABQFAEAEABAAIAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-carboxy-2-hydroxy-propyl)-trimethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
(3-carboxy-2-hydroxy-propyl)-trimethyl-ammonium

> <PUBCHEM_IUPAC_NAME>
(3-carboxy-2-hydroxy-propyl)-trimethyl-azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-carboxy-2-hydroxy-propyl)-trimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-carboxy-2-hydroxy-propyl)-trimethyl-ammonium

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/fC7H16NO3/h10H/q+1

> <PUBCHEM_OPENEYE_MF>
C7H16NO3+

> <PUBCHEM_OPENEYE_MW>
162.207

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

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

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3770

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00487

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.108
Is a reactant or product of enzyme EC 1.14.11.1
Is a reactant or product of enzyme EC 2.3.1.7
Is a reactant or product of enzyme EC 4.1.1.42

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Hydroxy-4-trimethylammoniobutanoate
461-06-3
C00487
Carnitine
gamma-Trimethyl-hydroxybutyrobetaine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
461-06-3

> <PUBCHEM_XREF_EXT_ID>
C00487

> <PUBCHEM_GENBANK_PROTEIN_ID>
28373991
28373992
28373993
28373994
28373995
28373996
29726705
42543701
50513718
50513719
50513720

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00487

> <PUBCHEM_CID_ASSOCIATIONS>
85  1

> <PUBCHEM_BONDANNOTATIONS>
6  7  3

$$$$