Mrv1652309042000242D          

 24 24  0  0  0  0            999 V2000
    0.3552    1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0713   -0.4111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0713    0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3567    0.8264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3578    0.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3578   -0.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0765    0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -2.0596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.4092    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10  1  1  6  0  0  0
  9  2  1  6  0  0  0
 11 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 12 22  1  6  0  0  0
  8 24  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB00291

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1

> <INCHI_KEY>
MMWCIQZXVOZEGG-XJTPDSDZSA-N

> <FORMULA>
C6H15O15P3

> <MOLECULAR_WEIGHT>
420.0956

> <EXACT_MASS>
419.962379346

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.607530919943862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.036823557327442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
InsP3

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00291

> <GENERIC_NAME>
Inositol 1,4,5-trisphosphate

> <SYNONYMS>
1D-myo-Inositol 1,4,5-trisphosphate; D-myo-Inositol 1,4,5-trisphosphate; Inositol 1,4,5-trisphosphate; Inositol 1,4,5-trisphosphic acid

$$$$