92042786
  -OEChem-05302104332D

 33 33  0     1  0  0  0  0  0999 V2000
    7.7331    1.4795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.5205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    0.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12  3  1  6  0  0  0
  3 27  1  0  0  0  0
 13  4  1  1  0  0  0
  4 28  1  0  0  0  0
 14  5  1  6  0  0  0
  5 29  1  0  0  0  0
 15  6  1  6  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  1  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92042786

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPAIAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACCAACBSggAIACAAABxAAQAAAAIAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHA4CQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)-2-oxanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-methylol-tetrahydropyran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBIDVWSRUUODHL-OVHBTUCOSA-N

> <PUBCHEM_XLOGP3_AA>
-4.6

> <PUBCHEM_EXACT_MASS>
290.04028367

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
290.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)(CO)O)O)O)O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.04028367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
16  17  5
12  3  6
13  4  5
14  5  6
15  6  6

$$$$
