Mrv1652305062020482D          

 28 28  0  0  0  0            999 V2000
    1.4259    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7160   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7131   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0014    0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    2.0603    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6473    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -1.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -2.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4115    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  1  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 13  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 18  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  3 24  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00711

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
CIPFCGZLFXVXBG-CNWJWELYSA-N

> <FORMULA>
C6H16O18P4

> <MOLECULAR_WEIGHT>
500.0755

> <EXACT_MASS>
499.928709756

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18661166529744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7848026366757588

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3270363628112616

> <JCHEM_POLAR_SURFACE_AREA>
307.5

> <JCHEM_REFRACTIVITY>
79.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4S,5R,6S)-2,4-dihydroxy-3,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00711

> <GENERIC_NAME>
1D-Myo-Inositol 1,3,4,5-tetrakisphosphate

> <SYNONYMS>
1,3,4,5-tetrakis(dihydrogen phosphate) myo-Inositol; 1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate); 1D-myo-Inositol 1,3,4,5-tetrakisphosphate; 1D-Myo-inositol 1,3,4,5-tetrakisphosphic acid; d-myo-inositol 1,3,4,5-tetrakisphosphate; Inositol 1,3,4,5-tetrakis(phosphate); inositol 1,3,4,5-tetrakisphosphate; inositol-(1,3,4,5)-tetrakisphosphate; Inositol-1,3,4,5-tetrakisphosphate; Inositol-1,3,4,5-tetraphosphate; myo-Inositol 1,3,4,5-tetrakis(phosphate); myo-Inositol 1,3,4,5-tetraphosphate; myo-Inositol-1,3,4,5-tetrakisphosphate; myo-Inositol, 1,3,4,5-tetrakis(dihydrogen phosphate)

$$$$