10917
  -OEChem-05302104172D

 26 25  0     1  0  0  0  0  0999 V2000
    4.5981   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7220    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2220    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
10917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMAAgAIAACQCAAAAAAAAAAAAAEIAAACEBQAgAAEQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-hydroxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-hydroxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-oxidanyl-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-hydroxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHIQHXFUZVPYII-ZCFIWIBFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
161.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
161.20

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

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

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5

$$$$
