Showing metabocard for 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) (MMDBc0055133)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:17 UTC
Update Date2022-08-12 20:09:14 UTC
Metabolite IDMMDBc0055133
Metabolite Identification
Common Name1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)
Description1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-), also known as pip2[4',5'](8:0/8:0)(5-) or ptdins(4,5)p2dic8 (5-), belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety. Based on a literature review very few articles have been published on 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3e5d09c8>


  Mrv1652306172221442D          

 54 54  0  0  1  0            999 V2000
   -8.7434    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.1618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6000    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2191   -4.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3941   -2.6151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2191   -2.6151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3941   -4.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3145    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -4.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1086   -5.0605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6796   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -3.6316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3316   -4.7586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.9007    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4566   -2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -4.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -5.4730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -4.0441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.9007    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -4.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -3.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 20 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  6  0  0  0
 39 15  1  0  0  0  0
 39 18  1  0  0  0  0
 40 16  1  0  0  0  0
 17 41  1  6  0  0  0
 41 19  1  0  0  0  0
 24 42  1  1  0  0  0
 25 43  1  1  0  0  0
 23 44  1  1  0  0  0
 45 31  1  0  0  0  0
 45 32  1  0  0  0  0
 45 33  2  0  0  0  0
 45 42  1  0  0  0  0
 46 34  1  0  0  0  0
 46 35  1  0  0  0  0
 46 36  2  0  0  0  0
 46 43  1  0  0  0  0
 47 37  1  0  0  0  0
 47 38  2  0  0  0  0
 47 40  1  0  0  0  0
 47 44  1  0  0  0  0
 17 48  1  6  0  0  0
 20 49  1  6  0  0  0
 21 50  1  6  0  0  0
 22 51  1  1  0  0  0
 23 52  1  6  0  0  0
 24 53  1  1  0  0  0
 25 54  1  6  0  0  0
M  CHG  5  31  -1  32  -1  34  -1  35  -1  37  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb3e5d09c8>

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3D SDF for #<Metabolite:0x00007fdb3e5d09c8>

  Mrv1652306172221442D          

 54 54  0  0  1  0            999 V2000
   -8.7434    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.1618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6000    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2191   -4.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3941   -2.6151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2191   -2.6151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3941   -4.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816   -3.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3145    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -4.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1086   -5.0605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6796   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -3.6316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3316   -4.7586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4586   -4.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.9007    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4566   -2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -4.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -1.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -5.4730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -4.0441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -1.9007    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -4.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -2.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -3.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 27 19  2  0  0  0  0
 20 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  6  0  0  0
 39 15  1  0  0  0  0
 39 18  1  0  0  0  0
 40 16  1  0  0  0  0
 17 41  1  6  0  0  0
 41 19  1  0  0  0  0
 24 42  1  1  0  0  0
 25 43  1  1  0  0  0
 23 44  1  1  0  0  0
 45 31  1  0  0  0  0
 45 32  1  0  0  0  0
 45 33  2  0  0  0  0
 45 42  1  0  0  0  0
 46 34  1  0  0  0  0
 46 35  1  0  0  0  0
 46 36  2  0  0  0  0
 46 43  1  0  0  0  0
 47 37  1  0  0  0  0
 47 38  2  0  0  0  0
 47 40  1  0  0  0  0
 47 44  1  0  0  0  0
 17 48  1  6  0  0  0
 20 49  1  6  0  0  0
 21 50  1  6  0  0  0
 22 51  1  1  0  0  0
 23 52  1  6  0  0  0
 24 53  1  1  0  0  0
 25 54  1  6  0  0  0
M  CHG  5  31  -1  32  -1  34  -1  35  -1  37  -1
M  END
> <DATABASE_ID>
MMDBc0055133

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCC)(COP([O-])(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1

> <INCHI_KEY>
XLNCEHRXXWQMPK-MJUMVPIBSA-I

> <FORMULA>
C25H44O19P3

> <MOLECULAR_WEIGHT>
741.532

> <EXACT_MASS>
741.17170809

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82601607458709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
1.6338251873333314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
316.72000000000014

> <JCHEM_REFRACTIVITY>
153.0890999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb3e5d09c8>
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PDB for #<Metabolite:0x00007fdb3e5d09c8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0     -16.321  11.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.984  10.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.321  10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.318   9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.987   9.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.318   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.987   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.652   7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.654   7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.652   5.692   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.654   5.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.985   4.922   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.320   4.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.985   3.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.986   1.072   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.653  -1.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.653   0.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.320   3.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.319   2.612   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.779  -6.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.009  -7.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.469  -4.882   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.009  -4.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.469  -7.549   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.699  -6.215   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.654   2.612   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.653   3.382   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.319  -6.215   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.779  -8.883   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.699  -3.548   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.239 -11.550   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0      -5.803  -9.446   0.000  0.00  0.00           O-1
HETATM   33  O   UNK     0      -3.135 -10.986   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.055  -6.779   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      -0.619  -8.883   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      -2.723  -8.319   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.859  -3.548   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      -8.319  -5.088   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.986   2.612   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.319  -2.008   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.319   1.072   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.699  -8.883   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.159  -6.215   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.779  -3.548   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      -4.469 -10.216   0.000  0.00  0.00           P+0
HETATM   46  P   UNK     0      -1.389  -7.549   0.000  0.00  0.00           P+0
HETATM   47  P   UNK     0      -8.319  -3.548   0.000  0.00  0.00           P+0
HETATM   48  H   UNK     0     -10.986  -0.468   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.549  -7.549   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.239  -8.883   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.929  -4.882   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.239  -3.548   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.239  -6.215   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.929  -7.549   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   18                                                       
CONECT   14   12   19                                                       
CONECT   15   17   39                                                       
CONECT   16   17   40                                                       
CONECT   17   15   16   41   48                                             
CONECT   18   13   26   39                                                  
CONECT   19   14   27   41                                                  
CONECT   20   21   23   28   49                                             
CONECT   21   20   24   29   50                                             
CONECT   22   23   25   30   51                                             
CONECT   23   20   22   44   52                                             
CONECT   24   21   25   42   53                                             
CONECT   25   22   24   43   54                                             
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   45                                                            
CONECT   32   45                                                            
CONECT   33   45                                                            
CONECT   34   46                                                            
CONECT   35   46                                                            
CONECT   36   46                                                            
CONECT   37   47                                                            
CONECT   38   47                                                            
CONECT   39   15   18                                                       
CONECT   40   16   47                                                       
CONECT   41   17   19                                                       
CONECT   42   24   45                                                       
CONECT   43   25   46                                                       
CONECT   44   23   47                                                       
CONECT   45   31   32   33   42                                             
CONECT   46   34   35   36   43                                             
CONECT   47   37   38   40   44                                             
CONECT   48   17                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

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3D PDB for #<Metabolite:0x00007fdb3e5d09c8>
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SMILES for #<Metabolite:0x00007fdb3e5d09c8>
[H][C@@](COC(=O)CCCCCCC)(COP([O-])(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCC
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INCHI for #<Metabolite:0x00007fdb3e5d09c8>
InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1
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Synonyms
ValueSource
1,2-Dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol 4,5-bisphosphate)(5-)ChEBI
1,2-Dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)ChEBI
PIP2[4',5'](8:0/8:0)(5-)ChEBI
PtdIns(4,5)p2dic8 (5-)ChEBI
1,2-Dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol 4,5-bisphosphoric acid)(5-)Generator
1,2-Dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphoric acid)Generator
1,2-Dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphoric acid)(5-)Generator
Molecular FormulaC25H44O19P3
Average Mass741.532
Monoisotopic Mass741.17170809
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC)(COP([O-])(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1
InChI KeyXLNCEHRXXWQMPK-MJUMVPIBSA-I