131802075
  -OEChem-05302104332D

 37 36  0     1  0  0  0  0  0999 V2000
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6360    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4091    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
131802075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHQAAFIAAQAABnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)/t8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HAEVNYBCYZZDFL-MRVPVSSYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
261.12123733

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
261.27

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.12123733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9  1  5

$$$$
