24755492
  -OEChem-04262410052D

 59 59  0     1  0  0  0  0  0999 V2000
    4.1760   -0.4619    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9081    4.5381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    2.5381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.0381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    4.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    5.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    2.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401    3.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    5.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    3.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    1.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    4.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -5.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -4.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.5381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760    2.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0420    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1760    1.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1760   -2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -3.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6760   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    3.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    2.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    0.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    5.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    5.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431    2.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601    3.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    5.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -2.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684   -2.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -4.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -3.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5 30  1  0  0  0  0
  6 27  1  0  0  0  0
 28  7  1  6  0  0  0
 29  8  1  6  0  0  0
 31  9  1  1  0  0  0
  9 44  1  0  0  0  0
 32 10  1  6  0  0  0
 10 45  1  0  0  0  0
 11 33  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 34 23  1  1  0  0  0
 23 36  1  0  0  0  0
 24 35  1  0  0  0  0
 24 37  1  0  0  0  0
 25 36  2  0  0  0  0
 26 37  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 38  1  0  0  0  0
 28 31  1  0  0  0  0
 28 39  1  0  0  0  0
 29 32  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24755492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
914

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPgOAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACCAACBSggAMACAAABxAIQAAAiIAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAADAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-formyloxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-[[(2<I>S</I>,3<I>S</I>,5<I>R</I>,6<I>S</I>)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O22P4/c12-3-27-1-5(28-4-13)2-29-37(25,26)33-8-6(14)9(30-34(16,17)18)11(32-36(22,23)24)10(7(8)15)31-35(19,20)21/h3-11,14-15H,1-2H2,(H,25,26)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t5-,6+,7+,8?,9-,10+,11?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQYYNVMSBGBESW-IFSYQJSKSA-N

> <PUBCHEM_XLOGP3_AA>
-7.7

> <PUBCHEM_EXACT_MASS>
629.95532032

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22O22P4

> <PUBCHEM_MOLECULAR_WEIGHT>
630.17

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

> <PUBCHEM_CACTVS_TPSA>
349

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
629.95532032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
32  10  6
34  23  5
28  7  6
29  8  6
31  9  5

$$$$