1
  -OEChem-02210610052D

 31 30  0     1  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7321    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   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
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    5.9641    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   5  -1  11   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADhFAgACAIGgAAEAAOQAAAIAAAACAAAAAAIAQAAAAIAAACAABQFAAAHABAAIAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetoxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetoxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_NAME>
3-acetyloxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetyloxy-4-trimethylammonio-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetoxy-4-trimethylammonio-butanoate

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3

> <PUBCHEM_OPENEYE_MF>
C9H17NO4

> <PUBCHEM_OPENEYE_MW>
203.236

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

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

> <PUBCHEM_CACTVS_TPSA>
66.43

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_SUBSTANCE_ID>
697490

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000870779

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI)
870-77-9
Acetyl-DL-carnitine
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, DL-
DL-O-Acetylcarnitine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
870-77-9

> <PUBCHEM_XREF_EXT_ID>
000870779

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000870779

> <PUBCHEM_CID_ASSOCIATIONS>
1  1
2  3

> <PUBCHEM_BONDANNOTATIONS>
2  7  3

$$$$