Mrv0541 02241222232D          

 40 40  0  0  1  0            999 V2000
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    2.1434    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
YMDB00523

> <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-/m1/s1

> <INCHI_KEY>
UPHPWXPNZIOZJL-XCMZKKERSA-N

> <FORMULA>
C6H19O27P7

> <MOLECULAR_WEIGHT>
740.0152

> <EXACT_MASS>
739.827700986

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78918139027513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2S,3R,4R,5R,6R)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-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>
0.5803373082352423

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432035931677449

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
111.88530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00523

> <GENERIC_NAME>
6-Diphospho-1D-myo-inositol pentakisphosphate

$$$$