443198
  -OEChem-05241322382D

 26 25  0     1  0  0  0  0  0999 V2000
    7.7331   -0.4720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    0.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  9  2  1  1  0  0  0
  2 22  1  0  0  0  0
 10  3  1  6  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAADFSggAICAAAAAxAAQAAAAIAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S)-2,3,4-trihydroxy-3-methyl-butyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S)-3-methyl-2,3,4-tris(oxidanyl)butyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S)-2,3,4-trihydroxy-3-methyl-butyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XMWHRVNVKDKBRG-UHNVWZDZSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
216.039889

> <PUBCHEM_MOLECULAR_FORMULA>
C5H13O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
216.126282

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)(C(COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@](CO)([C@@H](COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.039889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
9  2  5
10  3  6

$$$$