Showing metabocard for PIP2(18:0/20:4(5Z,8Z,11Z,14Z)) (MMDBc0047802)

Microbial
Human
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:43:23 UTC
Update Date2022-09-01 01:59:21 UTC
Metabolite IDMMDBc0047802
Metabolite Identification
Common NamePIP2(18:0/20:4(5Z,8Z,11Z,14Z))
DescriptionPIP2(18:0/20:4(5Z,8Z,11Z,14Z)), also known as pip2(18:0/20:4) or pip2(38:4), 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. PIP2(18:0/20:4(5Z,8Z,11Z,14Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055c207b33e30>


  Mrv0541 02241200232D          

 70 70  0  0  1  0            999 V2000
   20.3148   -5.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9268   -4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4486   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3497   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7102   -5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1970   -4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7771   -4.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3779   -4.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5177   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0791   -4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9635   -3.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2014   -3.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7349   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1324   -4.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5299   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9397   -4.5918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   -5.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6242   -5.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6853   -5.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742   -5.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742   -6.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0784   -4.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 69 21  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x000055c207b33e30>

HMDB0010070
     RDKit          3D
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -4.6256    4.8006   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    3.5565   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    3.5755    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    2.3928    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    1.0865    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   -0.0683    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -1.0339    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.0339    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.1015    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.1348    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.2673    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.4860    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -5.5194    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -5.6219    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -5.9225    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3464   -4.2524    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -3.1428    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.4041    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1025   -1.9052   -1.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4296    4.9600    6.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.9173    6.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9877    3.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5670    1.5239    4.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.3288    4.6575 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8735   -0.4695    3.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.7024    5.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.0400    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    1.4409    2.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.4022    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x000055c207b33e30>


  Mrv0541 02241200232D          

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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 21  1  0  0  0  0
 69 70  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047802

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43?,44?,45+,46?,47+/m1/s1

> <INCHI_KEY>
CNWINRVXAYPOMW-CEQXGSERSA-N

> <FORMULA>
C47H85O19P3

> <MOLECULAR_WEIGHT>
1047.0877

> <EXACT_MASS>
1046.489790074

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
112.06362743201566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
9.966649190666669

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996236

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994

> <JCHEM_REFRACTIVITY>
264.386

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x000055c207b33e30>

HMDB0010070
     RDKit          3D
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -4.6256    4.8006   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    3.5565   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    3.5755    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    2.3928    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    1.0865    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   -0.0683    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -1.0339    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.0339    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.1015    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.1348    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.2673    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.4860    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5568   -5.6219    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -5.9225    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -5.2965    3.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.0098    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1871   -3.1428    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.4041    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.4068    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.6761   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -1.9052   -1.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -2.4947   -2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.1781   -2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.6189   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.3919   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.4397   -3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -2.5333   -3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -3.4211   -3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -2.9170   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -2.1878   -4.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.9083   -5.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.3699   -6.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.9321   -6.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    2.1438   -6.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.3387   -4.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.3069   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.5242   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.5359   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    2.7759   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.8114   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0335    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9084    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -1.0910   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.3689   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    0.5469   -0.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0115    1.5683   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   -0.4463   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.3026    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    0.6390    1.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2854    0.1934    3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    0.1222    2.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    1.1381    4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.4781    5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    1.5082    4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    2.8968    4.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    3.2877    6.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1432    2.6080    7.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    4.9600    6.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.9173    6.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9877    3.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5670    1.5239    4.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.3288    4.6575 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8735   -0.4695    3.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.7024    5.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.0400    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    1.4409    2.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.4022    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
 56 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 64 67  1  0
 62 68  1  0
 68 69  1  0
 68 51  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
  7 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
 10 86  1  0
 11 87  1  0
 11 88  1  0
 12 89  1  0
 13 90  1  0
 14 91  1  0
 14 92  1  0
 15 93  1  0
 16 94  1  0
 17 95  1  0
 17 96  1  0
 18 97  1  0
 18 98  1  0
 19 99  1  0
 19100  1  0
 23101  1  1
 24102  1  0
 24103  1  0
 28104  1  0
 28105  1  0
 29106  1  0
 29107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 33115  1  0
 34116  1  0
 34117  1  0
 35118  1  0
 35119  1  0
 36120  1  0
 36121  1  0
 37122  1  0
 37123  1  0
 38124  1  0
 38125  1  0
 39126  1  0
 39127  1  0
 40128  1  0
 40129  1  0
 41130  1  0
 41131  1  0
 42132  1  0
 42133  1  0
 43134  1  0
 43135  1  0
 44136  1  0
 44137  1  0
 44138  1  0
 45139  1  0
 45140  1  0
 49141  1  0
 51142  1  6
 52143  1  0
 53144  1  0
 54145  1  0
 55146  1  0
 56147  1  0
 60148  1  0
 61149  1  0
 62150  1  6
 66151  1  0
 67152  1  0
 68153  1  0
 69154  1  0
M  END
Download

PDB for #<Metabolite:0x000055c207b33e30>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      37.921  -9.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.063  -7.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.904  -8.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.586  -7.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.392  -9.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.568  -9.015   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.917  -9.097   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      38.039  -8.404   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      43.900  -9.290   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.948  -8.294   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      42.865  -7.281   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      39.576  -7.061   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      33.105  -8.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.980  -9.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.856  -8.571   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.230  -9.221   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      29.731  -9.221   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      35.354  -8.571   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      35.080 -10.087   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      35.378  -7.055   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.032 -10.536   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      33.013 -10.646   0.000  0.00  0.00           H+0
HETATM   23  P   UNK     0      45.685  -9.916   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      45.685 -11.389   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      46.813  -9.008   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.938  -9.995   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      46.703  -7.708   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      46.625  -6.220   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      48.865  -8.053   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      48.082  -8.758   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.725  -9.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.059  -8.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.392  -9.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.726  -8.451   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.060  -9.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.393  -8.451   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.727  -9.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.061  -8.451   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.394  -9.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.728  -8.451   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.062  -9.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.395  -8.451   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.729  -9.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.063  -8.451   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.397  -9.221   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.730  -8.451   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.064  -9.221   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.398  -8.451   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      28.398  -6.911   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.358 -10.536   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.692 -11.306   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.025 -10.536   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.359 -11.306   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.693 -10.536   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.027 -11.306   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.360 -11.306   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.694 -10.536   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.028 -11.306   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.361 -11.306   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.695 -10.536   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.029 -11.306   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.362 -11.306   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.696 -10.536   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.030 -11.306   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.364 -11.306   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.697 -10.536   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.031 -11.306   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.365 -10.536   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      29.698 -11.306   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      29.698 -12.846   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   12                                                  
CONECT    7    1   18                                                       
CONECT    8    2                                                            
CONECT    9    5   23                                                       
CONECT   10    4   27                                                       
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13   14   16                                                       
CONECT   14   13   15   21   22                                             
CONECT   15   14   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   48                                                       
CONECT   18   16   19   20    7                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   69                                                       
CONECT   22   14                                                            
CONECT   23    9   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28   29   30   10                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   17                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   21   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END
Download

3D PDB for #<Metabolite:0x000055c207b33e30>

COMPND    HMDB0010070
HETATM    1  C1  UNL     1      -4.626   4.801  -1.038  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.686   3.556  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.989   3.575   0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.170   2.393   1.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.151   1.087   0.708  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.358  -0.068   1.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.481  -1.034   1.775  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.180  -1.034   1.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.156  -1.102   2.188  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.350  -2.135   2.222  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.311  -3.267   1.280  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.671  -4.486   2.020  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.924  -5.519   2.166  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.557  -5.622   1.600  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.323  -5.922   2.790  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.301  -5.297   3.277  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.886  -4.010   2.765  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.346  -4.252   2.450  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.187  -3.143   2.051  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.875  -2.404   0.840  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.089  -1.407   0.907  1.00  0.00           O  
HETATM   22  O2  UNL     1       4.370  -2.676  -0.408  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.102  -1.905  -1.514  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.723  -2.495  -2.790  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.538  -3.178  -2.940  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.275  -2.619  -2.859  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.206  -1.392  -2.628  1.00  0.00           O  
HETATM   28  C24 UNL     1       0.037  -3.440  -3.046  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.196  -2.533  -3.171  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.346  -3.421  -3.358  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.699  -2.917  -3.546  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.016  -2.188  -4.780  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.345  -0.908  -5.120  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.927  -0.370  -6.420  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.403   0.932  -6.873  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.725   2.144  -6.115  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.365   2.339  -4.717  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.898   2.307  -4.358  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.842   2.524  -2.844  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.415   2.536  -2.355  1.00  0.00           C  
HETATM   41  C37 UNL     1      -0.435   2.776  -0.840  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.967   2.811  -0.319  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.997   3.034   1.182  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.276   1.908   1.906  1.00  0.00           C  
HETATM   45  C41 UNL     1       5.432  -1.091  -1.726  1.00  0.00           C  
HETATM   46  O5  UNL     1       5.640  -0.369  -0.567  1.00  0.00           O  
HETATM   47  P1  UNL     1       7.035   0.547  -0.544  1.00  0.00           P  
HETATM   48  O6  UNL     1       7.012   1.568  -1.642  1.00  0.00           O  
HETATM   49  O7  UNL     1       8.398  -0.446  -0.764  1.00  0.00           O  
HETATM   50  O8  UNL     1       7.210   1.303   0.992  1.00  0.00           O  
HETATM   51  C42 UNL     1       6.465   0.639   1.951  1.00  0.00           C  
HETATM   52  C43 UNL     1       7.285   0.193   3.122  1.00  0.00           C  
HETATM   53  O9  UNL     1       8.615   0.122   2.716  1.00  0.00           O  
HETATM   54  C44 UNL     1       7.210   1.138   4.291  1.00  0.00           C  
HETATM   55  O10 UNL     1       7.883   0.478   5.350  1.00  0.00           O  
HETATM   56  C45 UNL     1       5.860   1.508   4.765  1.00  0.00           C  
HETATM   57  O11 UNL     1       5.736   2.897   4.870  1.00  0.00           O  
HETATM   58  P2  UNL     1       5.263   3.288   6.440  1.00  0.00           P  
HETATM   59  O12 UNL     1       6.143   2.608   7.445  1.00  0.00           O  
HETATM   60  O13 UNL     1       5.430   4.960   6.653  1.00  0.00           O  
HETATM   61  O14 UNL     1       3.639   2.917   6.663  1.00  0.00           O  
HETATM   62  C46 UNL     1       4.819   0.988   3.762  1.00  0.00           C  
HETATM   63  O15 UNL     1       3.567   1.524   4.083  1.00  0.00           O  
HETATM   64  P3  UNL     1       2.532   0.329   4.657  1.00  0.00           P  
HETATM   65  O16 UNL     1       1.874  -0.470   3.570  1.00  0.00           O  
HETATM   66  O17 UNL     1       3.384  -0.702   5.725  1.00  0.00           O  
HETATM   67  O18 UNL     1       1.298   1.040   5.589  1.00  0.00           O  
HETATM   68  C47 UNL     1       5.254   1.441   2.407  1.00  0.00           C  
HETATM   69  O19 UNL     1       4.210   1.402   1.513  1.00  0.00           O  
HETATM   70  H1  UNL     1      -5.559   5.413  -0.915  1.00  0.00           H  
HETATM   71  H2  UNL     1      -4.551   4.495  -2.105  1.00  0.00           H  
HETATM   72  H3  UNL     1      -3.800   5.481  -0.741  1.00  0.00           H  
HETATM   73  H4  UNL     1      -3.856   3.639   0.587  1.00  0.00           H  
HETATM   74  H5  UNL     1      -4.599   2.681  -0.807  1.00  0.00           H  
HETATM   75  H6  UNL     1      -5.971   4.492   1.252  1.00  0.00           H  
HETATM   76  H7  UNL     1      -6.855   3.743  -0.082  1.00  0.00           H  
HETATM   77  H8  UNL     1      -7.200   2.469   1.934  1.00  0.00           H  
HETATM   78  H9  UNL     1      -5.453   2.425   2.305  1.00  0.00           H  
HETATM   79  H10 UNL     1      -5.352   1.011  -0.012  1.00  0.00           H  
HETATM   80  H11 UNL     1      -7.134   1.139   0.094  1.00  0.00           H  
HETATM   81  H12 UNL     1      -7.307  -0.129   2.160  1.00  0.00           H  
HETATM   82  H13 UNL     1      -5.748  -1.849   2.470  1.00  0.00           H  
HETATM   83  H14 UNL     1      -3.980  -0.069   0.513  1.00  0.00           H  
HETATM   84  H15 UNL     1      -4.105  -1.812   0.329  1.00  0.00           H  
HETATM   85  H16 UNL     1      -3.085  -0.337   2.932  1.00  0.00           H  
HETATM   86  H17 UNL     1      -1.585  -2.208   3.038  1.00  0.00           H  
HETATM   87  H18 UNL     1      -1.254  -3.285   0.875  1.00  0.00           H  
HETATM   88  H19 UNL     1      -3.006  -3.165   0.444  1.00  0.00           H  
HETATM   89  H20 UNL     1      -3.684  -4.495   2.495  1.00  0.00           H  
HETATM   90  H21 UNL     1      -2.289  -6.407   2.743  1.00  0.00           H  
HETATM   91  H22 UNL     1      -0.576  -6.551   0.954  1.00  0.00           H  
HETATM   92  H23 UNL     1      -0.150  -4.772   1.111  1.00  0.00           H  
HETATM   93  H24 UNL     1       0.028  -6.884   3.308  1.00  0.00           H  
HETATM   94  H25 UNL     1       1.821  -5.718   4.190  1.00  0.00           H  
HETATM   95  H26 UNL     1       1.722  -3.266   3.543  1.00  0.00           H  
HETATM   96  H27 UNL     1       1.345  -3.736   1.849  1.00  0.00           H  
HETATM   97  H28 UNL     1       3.745  -4.774   3.384  1.00  0.00           H  
HETATM   98  H29 UNL     1       3.370  -5.101   1.689  1.00  0.00           H  
HETATM   99  H30 UNL     1       5.270  -3.523   2.007  1.00  0.00           H  
HETATM  100  H31 UNL     1       4.232  -2.422   2.938  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.403  -1.079  -1.194  1.00  0.00           H  
HETATM  102  H33 UNL     1       4.549  -3.159  -3.190  1.00  0.00           H  
HETATM  103  H34 UNL     1       3.710  -1.662  -3.563  1.00  0.00           H  
HETATM  104  H35 UNL     1      -0.086  -4.001  -2.100  1.00  0.00           H  
HETATM  105  H36 UNL     1       0.149  -4.106  -3.893  1.00  0.00           H  
HETATM  106  H37 UNL     1      -0.943  -1.761  -3.860  1.00  0.00           H  
HETATM  107  H38 UNL     1      -1.310  -2.067  -2.132  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.345  -4.123  -2.444  1.00  0.00           H  
HETATM  109  H40 UNL     1      -2.091  -4.211  -4.176  1.00  0.00           H  
HETATM  110  H41 UNL     1      -4.479  -3.742  -3.359  1.00  0.00           H  
HETATM  111  H42 UNL     1      -3.908  -2.231  -2.629  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.871  -2.889  -5.684  1.00  0.00           H  
HETATM  113  H44 UNL     1      -5.136  -1.989  -4.850  1.00  0.00           H  
HETATM  114  H45 UNL     1      -2.273  -1.209  -5.423  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.209  -0.211  -4.314  1.00  0.00           H  
HETATM  116  H47 UNL     1      -5.058  -0.374  -6.343  1.00  0.00           H  
HETATM  117  H48 UNL     1      -3.699  -1.145  -7.202  1.00  0.00           H  
HETATM  118  H49 UNL     1      -3.824   1.071  -7.933  1.00  0.00           H  
HETATM  119  H50 UNL     1      -2.288   0.795  -7.029  1.00  0.00           H  
HETATM  120  H51 UNL     1      -3.460   3.085  -6.742  1.00  0.00           H  
HETATM  121  H52 UNL     1      -4.877   2.233  -6.154  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.015   1.846  -3.988  1.00  0.00           H  
HETATM  123  H54 UNL     1      -3.628   3.464  -4.509  1.00  0.00           H  
HETATM  124  H55 UNL     1      -1.350   3.195  -4.777  1.00  0.00           H  
HETATM  125  H56 UNL     1      -1.364   1.413  -4.655  1.00  0.00           H  
HETATM  126  H57 UNL     1      -2.395   1.708  -2.319  1.00  0.00           H  
HETATM  127  H58 UNL     1      -2.337   3.484  -2.613  1.00  0.00           H  
HETATM  128  H59 UNL     1       0.166   3.295  -2.881  1.00  0.00           H  
HETATM  129  H60 UNL     1       0.055   1.520  -2.474  1.00  0.00           H  
HETATM  130  H61 UNL     1      -0.931   3.768  -0.713  1.00  0.00           H  
HETATM  131  H62 UNL     1      -1.019   1.944  -0.411  1.00  0.00           H  
HETATM  132  H63 UNL     1       1.520   3.654  -0.797  1.00  0.00           H  
HETATM  133  H64 UNL     1       1.545   1.903  -0.564  1.00  0.00           H  
HETATM  134  H65 UNL     1       2.045   3.045   1.511  1.00  0.00           H  
HETATM  135  H66 UNL     1       0.552   4.020   1.423  1.00  0.00           H  
HETATM  136  H67 UNL     1       0.760   0.967   1.517  1.00  0.00           H  
HETATM  137  H68 UNL     1      -0.802   1.871   1.610  1.00  0.00           H  
HETATM  138  H69 UNL     1       0.412   1.978   2.998  1.00  0.00           H  
HETATM  139  H70 UNL     1       6.204  -1.855  -1.944  1.00  0.00           H  
HETATM  140  H71 UNL     1       5.259  -0.464  -2.621  1.00  0.00           H  
HETATM  141  H72 UNL     1       9.143  -0.019  -0.280  1.00  0.00           H  
HETATM  142  H73 UNL     1       6.031  -0.266   1.464  1.00  0.00           H  
HETATM  143  H74 UNL     1       7.013  -0.854   3.441  1.00  0.00           H  
HETATM  144  H75 UNL     1       8.803  -0.699   2.195  1.00  0.00           H  
HETATM  145  H76 UNL     1       7.842   2.048   4.105  1.00  0.00           H  
HETATM  146  H77 UNL     1       7.299  -0.309   5.599  1.00  0.00           H  
HETATM  147  H78 UNL     1       5.647   1.052   5.772  1.00  0.00           H  
HETATM  148  H79 UNL     1       4.971   5.258   7.491  1.00  0.00           H  
HETATM  149  H80 UNL     1       3.476   2.417   7.489  1.00  0.00           H  
HETATM  150  H81 UNL     1       4.822  -0.108   3.837  1.00  0.00           H  
HETATM  151  H82 UNL     1       2.912  -1.559   5.823  1.00  0.00           H  
HETATM  152  H83 UNL     1       0.737   0.322   6.003  1.00  0.00           H  
HETATM  153  H84 UNL     1       5.623   2.499   2.530  1.00  0.00           H  
HETATM  154  H85 UNL     1       4.235   2.188   0.898  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   90
CONECT   14   15   91   92
CONECT   15   16   16   93
CONECT   16   17   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45  101
CONECT   24   25  102  103
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39  124  125
CONECT   39   40  126  127
CONECT   40   41  128  129
CONECT   41   42  130  131
CONECT   42   43  132  133
CONECT   43   44  134  135
CONECT   44  136  137  138
CONECT   45   46  139  140
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  141
CONECT   50   51
CONECT   51   52   68  142
CONECT   52   53   54  143
CONECT   53  144
CONECT   54   55   56  145
CONECT   55  146
CONECT   56   57   62  147
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  148
CONECT   61  149
CONECT   62   63   68  150
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  151
CONECT   67  152
CONECT   68   69  153
CONECT   69  154
END
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SMILES for #<Metabolite:0x000055c207b33e30>

CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
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INCHI for #<Metabolite:0x000055c207b33e30>

InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
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Synonyms
ValueSource
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)HMDB
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphateHMDB
1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol-bisphosphateHMDB
Phosphatidylinositol diphosphate(18:0/20:4)HMDB
Phosphatidylinositol diphosphate(18:0/20:4n6)HMDB
Phosphatidylinositol diphosphate(18:0/20:4W6)HMDB
Phosphatidylinositol diphosphate(38:4)HMDB
PIP2(18:0/20:4)HMDB
PIP2(18:0/20:4n6)HMDB
PIP2(18:0/20:4W6)HMDB
PIP2(38:4)HMDB
PIP2[3',4'](18:0/20:4(5Z,8Z,11Z,14Z))HMDB
Molecular FormulaC47H85O19P3
Average Mass1047.0877
Monoisotopic Mass1046.489790074
IUPAC Name{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChI KeyCNWINRVXAYPOMW-CEQXGSERSA-N