Mrv0541 05041409132D          

 53 55  0  0  1  0            999 V2000
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   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9605    1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4269    6.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289    6.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02755

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1

> <INCHI_KEY>
HDQMHAJOIVYOIP-NAVBLJQLSA-N

> <FORMULA>
C18H33O19P

> <MOLECULAR_WEIGHT>
584.417

> <EXACT_MASS>
584.135365386

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9186582709151965

> <JCHEM_AVERAGE_POLARIZABILITY>
50.38348789265899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5S,6R)-6-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-6.5977765406666675

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2487325418596775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148948756479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454517382773

> <JCHEM_POLAR_SURFACE_AREA>
315.2100000000001

> <JCHEM_REFRACTIVITY>
111.62289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02755

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-3 Sugar Ring of Pentamannosyl 6-Phosphate

$$$$