Mrv1652309162005302D          

 40 40  0  0  0  0            999 V2000
   -0.7156    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7156   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7135   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -2.0611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.6501    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.0593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4088    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 17  1  6  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
  6 21  1  6  0  0  0
 27 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 26 27  1  0  0  0  0
  5 26  1  6  0  0  0
 32 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
  4 31  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00013

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+

> <INCHI_KEY>
UPHPWXPNZIOZJL-KXXVROSKSA-N

> <FORMULA>
C6H19O27P7

> <MOLECULAR_WEIGHT>
740.0152

> <EXACT_MASS>
739.827700986

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.856533321342035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2r,3S,4R,5s,6S)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-4.945204319

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5803373082352428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432035931677449

> <JCHEM_POLAR_SURFACE_AREA>
447.09

> <JCHEM_REFRACTIVITY>
111.88529999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2r,3S,4R,5s,6S)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00013

> <GENERIC_NAME>
5-Diphosphoinositol pentakisphosphate

> <SYNONYMS>
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate; (1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphoric acid; 1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate); 1D-myo-Inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate; 1D-myo-inositol 5-diphosphate pentakisphosphate; 1D-myo-Inositol 5-diphosphoric acid 1,2,3,4,6-pentakisphosphoric acid; 1D-myo-Inositol 5-diphosphoric acid pentakisphosphoric acid; 5-Diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate; 5-diphospho-1D-myo-inositol pentakisphosphate; 5-Diphosphoinositol pentakisphosphoric acid; 5-PP-InsP5; 5beta 5PP-IP5; 5beta-IP7; diphosphoinositol pentakisphosphate; InsP7; IP7; PP-InsP5

$$$$