NP-MRD: Showing NP-Card for PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)) (NP0090835)

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Record Information

Version

2.0

Created at

2022-05-11 18:23:46 UTC

Updated at

2022-05-11 18:23:46 UTC

NP-MRD ID

NP0090835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PIP3(18:1(11Z)/20:3(5Z,8Z,11Z))

Description

PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)) belongs to the class of organic compounds known as phosphatidylinositol-3,4,5-trisphosphates. These are phosphatidylinositol bisphosphates in which the inositol moiety is substituted by a phosphate group at the C-3, C-4, and C-5 positions. PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251202062D          

 76 76  0  0  1  0            999 V2000
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3974   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1467   -5.8248    0.0000 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
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 55 56  1  0  0  0  0
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 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
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 66 67  1  1  0  0  0
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 66 72  1  0  0  0  0
 51 72  1  0  0  0  0
 72 73  1  0  0  0  0
 23 74  1  1  0  0  0
 51 75  1  6  0  0  0
 66 76  1  6  0  0  0
M  END

     RDKit          3D

159159  0  0  0  0  0  0  0  0999 V2000
   -1.6379   -2.1680   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.0992   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2029    1.0198    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6389   -0.7767    3.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658   -0.5169    4.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1763   -1.7174    5.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2985   -3.1817   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  2  0  0  0  0
 60 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  2  0  0  0  0
 66 72  1  0  0  0  0
 51 72  1  0  0  0  0
 72 73  1  0  0  0  0
 23 74  1  1  0  0  0
 51 75  1  6  0  0  0
 66 76  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0090835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h14,16-17,19,22,24,28,30,39,42-47,50-51H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/t39-,42?,43?,44-,45+,46?,47?/m1/s1

> <INCHI_KEY>
LGYIFTIGCJHTLJ-YVEBGHGTSA-N

> <FORMULA>
C47H86O22P4

> <MOLECULAR_WEIGHT>
1127.0676

> <EXACT_MASS>
1126.456120484

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
116.7679485166625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3s,5S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
9.843083159333336

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8765603748764503

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3812215552389935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092099062057

> <JCHEM_POLAR_SURFACE_AREA>
349.1

> <JCHEM_REFRACTIVITY>
275.2589

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3s,5S)-2,4-dihydroxy-3-{[hydroxy(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0       6.668 -10.010   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0       8.208 -10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.128 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0       2.667 -16.940   0.000  0.00  0.00           P+0
HETATM   57  O   UNK     0       1.897 -15.606   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.437 -18.274   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0       0.000 -13.860   0.000  0.00  0.00           P+0
HETATM   63  O   UNK     0       0.770 -12.526   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.770 -15.194   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0       1.334 -10.010   0.000  0.00  0.00           P+0
HETATM   69  O   UNK     0       2.874 -10.010   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.206 -10.010   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0       8.002  -4.620   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.851 -12.587   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.141 -10.873   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   45   74                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   72   75                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   54   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   60   67   72   76                                             
CONECT   67   66   68                                                       
CONECT   68   67   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
CONECT   72   66   51   73                                                  
CONECT   73   72                                                            
CONECT   74   23                                                            
CONECT   75   51                                                            
CONECT   76   66                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₆O₂₂P₄

Average Mass

1127.0676 Da

Monoisotopic Mass

1126.45612 Da

IUPAC Name

{[(3s,5S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(3s,5S)-2,4-dihydroxy-3-{[hydroxy(2R)-2-(icosa-5,8,11-trienoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

InChI Identifier

InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h14,16-17,19,22,24,28,30,39,42-47,50-51H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/t39-,42?,43?,44-,45+,46?,47?/m1/s1

InChI Key

LGYIFTIGCJHTLJ-YVEBGHGTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
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Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositol-3,4,5-trisphosphates. These are phosphatidylinositol bisphosphates in which the inositol moiety is substituted by a phosphate group at the C-3, C-4, and C-5 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Phosphatidylinositol-3,4,5-trisphosphates

Alternative Parents

Substituents

Diacylglycerophosphoinositol-3,4,5-trisphosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Dialkyl phosphate
Monoalkyl phosphate
Fatty acid ester
Cyclohexanol
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.19	ALOGPS
logP	9.84	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	0.38	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	349.1 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	275.26 m³·mol⁻¹	ChemAxon
Polarizability	116.77 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027339

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)) (NP0090835)

MOL for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

3D MOL for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

3D SDF for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

3D-SDF for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

PDB for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

3D PDB for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

SMILES for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

INCHI for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

Structure for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))

3D Structure for NP0090835 (PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)))