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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:05:36 UTC

Update Date

2021-09-26 23:05:53 UTC

HMDB ID

HMDB0252943

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphatidylinositol 4,5-diphosphate

Description

[(3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxy]phosphonic acid belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Based on a literature review a significant number of articles have been published on [(3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxy]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphatidylinositol 4,5-diphosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphatidylinositol 4,5-diphosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004151517212D          

 29 29  0  0  0  0            999 V2000
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0252943
     RDKit          3D
Phosphatidylinositol 4,5-diphosphate
 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.8183    0.3688    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.3739    0.5024 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1021    1.8027   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.7692    1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.8867    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.4224    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    1.5178    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    2.6018    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.0049    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    0.9860    1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.3568   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.2500   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.1004   -1.1247 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5169    1.5658   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.8675   -2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.2411    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.5000    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.6196    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    1.2433   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -0.0457    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -0.4697    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7960   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.0863   -1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.8069    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.0098   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -2.6704   -0.4164 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7226   -3.4432   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911   -3.1352    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -3.1293   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.7836   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    2.5655    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.1021    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    1.7889   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    3.1921    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    1.7227   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.3980    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -1.0448    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.5917   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.0713   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -1.0705    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.2936    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    2.1582   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.0226   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    0.5330    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412   -0.8681    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.8469   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.4118   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.7549    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -4.0972    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -2.5195   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24  6  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 29 50  1  0
M  END

  Mrv1533004151517212D          

 29 29  0  0  0  0            999 V2000
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 22 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252943

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)

> <INCHI_KEY>
VQSJAWPFQCXIOB-UHFFFAOYSA-N

> <FORMULA>
C9H21O17P3

> <MOLECULAR_WEIGHT>
494.171

> <EXACT_MASS>
493.99916021

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65300627416674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-5.095183977333333

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2073044439696465

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267850548978906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.667953774587092

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
85.13080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252943
     RDKit          3D
Phosphatidylinositol 4,5-diphosphate
 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.8183    0.3688    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.3739    0.5024 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1021    1.8027   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.7692    1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.8867    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.4224    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    1.5178    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    2.6018    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.0049    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    0.9860    1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.3568   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.2500   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.1004   -1.1247 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5169    1.5658   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.8675   -2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.2411    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.5000    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.6196    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    1.2433   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -0.0457    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -0.4697    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7960   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.0863   -1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.8069    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.0098   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -2.6704   -0.4164 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7226   -3.4432   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911   -3.1352    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -3.1293   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.7836   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    2.5655    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.1021    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    1.7889   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    3.1921    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    1.7227   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.3980    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -1.0448    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.5917   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.0713   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -1.0705    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.2936    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    2.1582   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.0226   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    0.5330    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412   -0.8681    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.8469   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.4118   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.7549    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -4.0972    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -2.5195   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24  6  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       0.000   4.620   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   16   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   11   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0252943
HETATM    1  O1  UNL     1      -5.818   0.369   0.257  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.702   1.374   0.502  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.102   1.803  -1.007  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.468   2.769   1.121  1.00  0.00           O  
HETATM    5  O4  UNL     1      -3.591   0.887   1.611  1.00  0.00           O  
HETATM    6  C1  UNL     1      -2.392   0.422   1.144  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.530   1.518   0.532  1.00  0.00           C  
HETATM    8  O5  UNL     1      -1.505   2.602   1.393  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.121   1.005   0.414  1.00  0.00           C  
HETATM   10  O6  UNL     1       0.561   0.986   1.614  1.00  0.00           O  
HETATM   11  C4  UNL     1      -0.065  -0.357  -0.308  1.00  0.00           C  
HETATM   12  O7  UNL     1       0.773  -0.250  -1.398  1.00  0.00           O  
HETATM   13  P2  UNL     1       2.334   0.100  -1.125  1.00  0.00           P  
HETATM   14  O8  UNL     1       2.517   1.566  -1.752  1.00  0.00           O  
HETATM   15  O9  UNL     1       3.390  -0.867  -2.008  1.00  0.00           O  
HETATM   16  O10 UNL     1       2.903   0.241   0.438  1.00  0.00           O  
HETATM   17  C5  UNL     1       4.105  -0.500   0.557  1.00  0.00           C  
HETATM   18  C6  UNL     1       5.202   0.620   0.664  1.00  0.00           C  
HETATM   19  O11 UNL     1       5.010   1.243  -0.629  1.00  0.00           O  
HETATM   20  C7  UNL     1       6.525  -0.046   0.607  1.00  0.00           C  
HETATM   21  O12 UNL     1       6.943  -0.470   1.865  1.00  0.00           O  
HETATM   22  C8  UNL     1      -1.386  -0.796  -0.801  1.00  0.00           C  
HETATM   23  O13 UNL     1      -1.826  -0.086  -1.916  1.00  0.00           O  
HETATM   24  C9  UNL     1      -2.453  -0.807   0.303  1.00  0.00           C  
HETATM   25  O14 UNL     1      -3.652  -1.010  -0.363  1.00  0.00           O  
HETATM   26  P3  UNL     1      -4.022  -2.670  -0.416  1.00  0.00           P  
HETATM   27  O15 UNL     1      -2.723  -3.443  -0.172  1.00  0.00           O  
HETATM   28  O16 UNL     1      -5.091  -3.135   0.805  1.00  0.00           O  
HETATM   29  O17 UNL     1      -4.546  -3.129  -1.945  1.00  0.00           O  
HETATM   30  H1  UNL     1      -4.020   2.784  -1.140  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.342   2.565   1.497  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.814   0.102   2.070  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.846   1.789  -0.495  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.749   3.192   1.074  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.413   1.723  -0.238  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.199   0.398   2.293  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.380  -1.045   0.414  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.924  -1.592  -2.495  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.291  -1.071  -0.320  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.182  -1.071   1.477  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.965   1.294   1.435  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.356   2.158  -0.597  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.408  -1.023  -0.029  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.305   0.533   0.122  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.841  -0.868   1.796  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.268  -1.847  -1.156  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.078   0.412  -2.308  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.227  -1.755   0.857  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.956  -4.097   1.021  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.235  -2.519  -2.314  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   30
CONECT    4   31
CONECT    5    6
CONECT    6    7   24   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   11   35
CONECT   10   36
CONECT   11   12   22   37
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   38
CONECT   16   17
CONECT   17   18   39   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   49
CONECT   29   50
END

HMDB0252943
     RDKit          3D
Phosphatidylinositol 4,5-diphosphate
 50 50  0  0  0  0  0  0  0  0999 V2000
   -5.8183    0.3688    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.3739    0.5024 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1021    1.8027   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    2.7692    1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.8867    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.4224    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    1.5178    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    2.6018    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.0049    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    0.9860    1.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.3568   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.2500   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.1004   -1.1247 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5169    1.5658   -1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.8675   -2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.2411    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.5000    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.6196    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    1.2433   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -0.0457    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -0.4697    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -0.7960   -0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -0.0863   -1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.8069    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.0098   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -2.6704   -0.4164 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7226   -3.4432   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911   -3.1352    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -3.1293   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.7836   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    2.5655    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.1021    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    1.7889   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    3.1921    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    1.7227   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.3980    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -1.0448    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.5917   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.0713   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -1.0705    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    1.2936    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    2.1582   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.0226   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    0.5330    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412   -0.8681    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.8469   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    0.4118   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.7549    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -4.0972    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -2.5195   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24  6  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxy]phosphonate	Generator
Glycerophosphoinositol 4,5-bisphosphate	MeSH
Glycerophosphoinositol 4,5-bisphosphate, R-isomer	MeSH
gro-PIP2	MeSH
Glycerophosphoinositol 4,5-bisphosphate, D-myo-inositol	MeSH
GroPIP2	MeSH
Glycerophosphoryl-myo-inositol 4,5-bisphosphate	MeSH

Chemical Formula

C₉H₂₁O₁₇P₃

Average Molecular Weight

494.171

Monoisotopic Molecular Weight

493.99916021

IUPAC Name

[(4-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxy]phosphonic acid

Traditional Name

(4-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O

InChI Identifier

InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)

InChI Key

VQSJAWPFQCXIOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Glycerophosphoinositol phosphates

Alternative Parents

Substituents

Glycerophosphoinositol phosphate
Glycerophosphoinositol
Inositol phosphate
Cyclohexanol
Monoalkyl phosphate
Dialkyl phosphate
Cyclitol or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-5.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	85.13 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.041	30932474
DeepCCS	[M-H]-	174.666	30932474
DeepCCS	[M-2H]-	208.382	30932474
DeepCCS	[M+Na]+	183.978	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	193.6	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphatidylinositol 4,5-diphosphate	OCC(O)COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O	3835.4	Standard polar	33892256
Phosphatidylinositol 4,5-diphosphate	OCC(O)COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O	3030.8	Standard non polar	33892256
Phosphatidylinositol 4,5-diphosphate	OCC(O)COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O	4069.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02bb-5234900000-74286e2f8d0c0a92f7ae	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol 4,5-diphosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol 4,5-diphosphate 10V, Positive-QTOF	splash10-0002-0100900000-88460c778d41b17688ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol 4,5-diphosphate 20V, Positive-QTOF	splash10-00di-1002900000-3b50f3c5eaa8b93808f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol 4,5-diphosphate 40V, Positive-QTOF	splash10-006t-9412100000-ca8bfca706f337365fe6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol 4,5-diphosphate 10V, Negative-QTOF	splash10-0006-0000900000-3f571c205c53785b6a39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol 4,5-diphosphate 20V, Negative-QTOF	splash10-004i-9002600000-262d0716da7baf74f071	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol 4,5-diphosphate 40V, Negative-QTOF	splash10-004i-9000000000-ca57e0750cbcd1f53b06	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8382363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10206866

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Phosphatidylinositol 4,5-diphosphate (HMDB0252943)

MOL for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

3D MOL for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

3D SDF for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

3D-SDF for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

PDB for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

3D PDB for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

SMILES for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

INCHI for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

Structure for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

3D Structure for HMDB0252943 (Phosphatidylinositol 4,5-diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra