657272
  -OEChem-05302104242D

 36 35  0     1  0  0  0  0  0999 V2000
    6.3301   -0.4720    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.3940    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
 14  4  1  6  0  0  0
  4 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
657272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCAAMAAxAAQAAAAIAAAAAAAAAAAAAIAAADEAAAAAAAQAABAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2,3-dihydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2,3-bis(oxidanyl)propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUHOQUVVVLNYQR-MRVPVSSYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
257.10282436

> <PUBCHEM_MOLECULAR_FORMULA>
C8H20NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
257.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O

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

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.10282436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
14  4  6

$$$$
