HMDB03850.mol
  Mrv0541 02231219482D          

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   -1.7341   -1.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0003850

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1

> <INCHI_KEY>
YKMGQFUXYYTRLF-SLJXNWFNSA-N

> <FORMULA>
C11H20O16P2

> <MOLECULAR_WEIGHT>
470.2144

> <EXACT_MASS>
470.022657616

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
36.848168915455624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-4.268871769

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.9232796866669712

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0773571014398016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6669494517647445

> <JCHEM_POLAR_SURFACE_AREA>
278.03999999999996

> <JCHEM_REFRACTIVITY>
83.62799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[({hydroxy[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxyphosphoryl}oxy)methyl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003850

> <GENERIC_NAME>
1-Phosphatidyl-1D-myo-inositol 3-phosphate

> <SYNONYMS>
1-Phosphatidyl-1D-myo-inositol 3-phosphate; 1-Phosphatidyl-1D-myo-inositol 3-phosphic acid; Phosphatidylinositol 3-phosphate

$$$$