16738692
  -OEChem-04192422432D

 44 44  0     1  0  0  0  0  0999 V2000
    5.1350    0.1550    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    1.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
 16  3  1  1  0  0  0
  3 32  1  0  0  0  0
 17  4  1  6  0  0  0
  4 33  1  0  0  0  0
 18  5  1  1  0  0  0
  5 34  1  0  0  0  0
 19  6  1  1  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  9 40  1  0  0  0  0
 22 11  1  6  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 24  2  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16738692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAMACAAABxAIQAAAiIAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAADAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] formate

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-formyloxy-3-[hydroxy-[(2<I>R</I>,3<I>R</I>,5<I>S</I>,6<I>R</I>)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-methanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] methanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [(2R)-2-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5-,6?,7-,8+,9-,10-,11?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GUBXYMKIJFOYOA-YMGPVYFXSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
390.05632765

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19O13P

> <PUBCHEM_MOLECULAR_WEIGHT>
390.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC=O)OC=O

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.05632765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
22  11  6
16  3  5
17  4  6
18  5  5
19  6  5

$$$$