445141
  -OEChem-05042401492D

 49 48  0     1  0  0  0  0  0999 V2000
    6.8671   -1.3450    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 45  1  0  0  0  0
  8 17  2  0  0  0  0
  9 22  2  0  0  0  0
 10 24  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  2  0  0  0  0
 20 12  1  6  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCCABABxAIQACQCIAAAAAAAAAAAIGAAAADABQAAAACQAAFMAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxy-propoxy)-hydroxy-phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[hydroxy-[2-(1-oxobutoxy)-3-(1-oxopropoxy)propoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[(2-butanoyloxy-3-propanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[(2-butanoyloxy-3-propanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[(2-butanoyloxy-3-propanoyloxy-propoxy)-oxidanyl-phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[(2-butyryloxy-3-propionyloxy-propoxy)-hydroxy-phosphoryl]oxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9?,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNJJBGNPUUVVFQ-AXDSSHIGSA-N

> <PUBCHEM_XLOGP3_AA>
-3.5

> <PUBCHEM_EXACT_MASS>
385.11378296

> <PUBCHEM_MOLECULAR_FORMULA>
C13H24NO10P

> <PUBCHEM_MOLECULAR_WEIGHT>
385.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.11378296

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  12  6
13  15  3

$$$$