57357187
  -OEChem-05302104322D

 41 40  0     1  0  0  0  0  0999 V2000
    5.4641   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.0005    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3301    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
57357187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAADQTBgAQCCAMABgAIAACQCAAAAAAAAAAAAAEIAAASABQAgAAHQAAFIAAUAAAkAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-3-(3-methyl-1-oxobutoxy)-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-3-(3-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23NO5/c1-9(2)6-11(16)18-12(17,7-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DHRNMNHPSWBJEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
261.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C12H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
261.31

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

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

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  2  3

$$$$
