91825636
  -OEChem-05302104332D

 38 37  0     1  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
91825636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAADBThgAYCCAMABACIAiDSCAAAAAAAAAAACAEIAEACBBQAoQAHEAAFIAAQIYAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-[(E)-2-methyl-1-oxobut-2-enoxy]-4-(trimethylammonio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-[(<I>E</I>)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylammonio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WURBQCVBQNMUQT-OLKPEBQYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
243.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
243.30

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
243.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
7  1  5

$$$$
