16226475
  -OEChem-05302104302D

 40 39  0     1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    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
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    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
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    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 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  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 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
16226475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABYAgAAHAAAFIAAQAACsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-(1-oxopentoxy)-4-(trimethylammonio)butanoate

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VSNFQQXVMPSASB-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
245.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C12H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.16270821

> <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>
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>
7  1  5

$$$$
