Mrv1652306131918102D          

 44 44  0  0  0  0            999 V2000
10000.0062 9999.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9998.7525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.3080 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4368 9999.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1321 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4348 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.142610000.4143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.729410001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8889 9999.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.553510001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.426710001.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.426710002.4733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.602710002.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.013810003.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5806 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5783 9999.1624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7554 9999.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2939 9998.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1667 9998.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.005910002.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.0067 9999.9885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721210000.4010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.721210001.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.006710001.6385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 9999.292210000.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB00521

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(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+/m1/s1

> <INCHI_KEY>
GXPFHIDIIMSLOF-YORTWTKJSA-N

> <FORMULA>
C6H20O30P8

> <MOLECULAR_WEIGHT>
819.9951

> <EXACT_MASS>
819.794031396

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01316399613127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-5.367002798

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-13

> <JCHEM_PKA>
0.5855570764413427

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14320305709445602

> <JCHEM_POLAR_SURFACE_AREA>
493.62000000000006

> <JCHEM_REFRACTIVITY>
122.7582

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00521

> <GENERIC_NAME>
5,6-Bis(diphospho)-1D-myo-inositol tetrakisphosphate

> <SYNONYMS>
Bis (diphospho)inositol tetrakisphosphate; Bis-diphosphoinositol tetrakisphosphate; Bis-diphosphoinositol tetrakisphosphoric acid; Bisdiphosphoinositol tetrakisphosphoric acid

$$$$