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Showing metabocard for PIP(16:1(9Z)/18:0) (HMDB0009940)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:02:23 UTC
Update Date2022-11-30 19:03:44 UTC
HMDB IDHMDB0009940
Secondary Accession Numbers
  • HMDB09940
Metabolite Identification
Common NamePIP(16:1(9Z)/18:0)
DescriptionPIP(16:1(9Z)/18:0) is a phosphatidylinositol phosphate. Phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated. Phosphatidylinositols phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 18 and 20 carbons are the most common. PIP(16:1(9Z)/18:0), in particular, consists of one chain of palmitoleic acid at the C-1 position and one chain of stearic acid at the C-2 position. The palmitoleic acid moiety is derived from animal fats and vegetable oils, while the stearic acid moiety is derived from animal fats, coco butter and sesame oil. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositols phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
Data?1582752765
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009940 (PIP(16:1(9Z)/18:0))


  Mrv0541 02241200122D          

 60 60  0  0  1  0            999 V2000
   16.8617   -3.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753   -2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6890   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8726   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4781   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0835   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3970   -3.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0296   -2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6028   -2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5342   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8732   -3.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3090   -3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412   -3.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -2.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7079   -3.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2882   -2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   -2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3136   -1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7299   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1071   -3.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4843   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527   -3.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9755   -2.7748    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8233   -3.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9889   -1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5819   -3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6788   -3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6967   -3.5199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6967   -4.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3213   -3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3907   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872   -3.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0346   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0345   -4.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1997   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -4.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   -4.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0580   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7726   -4.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0559   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976   -4.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  1  2  1  0  0  0  0
  4  2  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
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 11 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 19 24  1  1  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33  1  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 25  1  0  0  0  0
 32 38  1  6  0  0  0
 32 39  1  1  0  0  0
 40 27  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 45 38  1  0  0  0  0
 45 46  2  0  0  0  0
 44 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
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 44 52  1  0  0  0  0
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 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009940 (PIP(16:1(9Z)/18:0))

HMDB0009940
     RDKit          3D
PIP(16:1(9Z)/18:0)
137137  0  0  0  0  0  0  0  0999 V2000
   -6.5525    1.7217    5.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521    0.4055    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003    0.1293    3.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8913   -1.2065    3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -1.3494    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567   -2.6252    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -2.5787    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6098   -2.5804   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -2.6310   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -1.3352   -2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8095   -1.3019   -3.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602    0.0167   -4.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    0.0617   -4.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    1.3755   -5.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    2.5209   -4.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    2.2661   -3.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    1.4820   -2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    2.8293   -3.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    2.4529   -2.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    3.1212   -2.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2022    2.7130   -4.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    3.1358   -4.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.6116   -5.8526 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6039    3.7650   -6.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791    2.0473   -6.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    1.4025   -5.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    1.2418   -4.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4720   -0.1300   -3.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -0.5545   -4.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    0.0429   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -1.2084   -1.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    0.9606   -2.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    2.2710   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.9958   -3.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3834   -0.2333   -3.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -0.1217   -3.0230 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.8904   -0.5412   -4.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    1.4897   -2.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437   -1.0688   -1.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.5507   -4.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    1.1203   -5.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    2.5730   -1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    3.2660   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    4.4971   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    2.5594    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    2.7911    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    2.2493    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.3467    2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    1.8762    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    0.4866    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -0.5979    2.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -1.8991    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -3.1293    2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -3.1879    3.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.5061    3.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -4.4659    4.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -5.6633    4.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -5.9859    6.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -6.3487    6.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7427    1.6374    6.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280    2.2151    5.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996    2.4434    5.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    0.4499    4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610   -0.3832    5.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    0.2171    3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9998    0.9221    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -1.0616    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8531   -2.0125    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -0.5049    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8999   -1.2591    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7451   -2.8219    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   -3.4463    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8436   -2.5421    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4763   -2.5440   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   -2.6651   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776   -3.4581   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9431   -1.2517   -3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1430   -0.4980   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068   -2.1015   -4.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -1.4142   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    0.8257   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379    0.1649   -4.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -0.1624   -4.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -0.7375   -5.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082    1.5460   -6.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    1.3350   -6.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    3.4809   -5.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    2.5859   -4.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    1.3503   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    2.6620   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    4.2248   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    3.0540   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.6026   -4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.5203   -6.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59137  1  0
M  END
Download

3D SDF for HMDB0009940 (PIP(16:1(9Z)/18:0))


  Mrv0541 02241200122D          

 60 60  0  0  1  0            999 V2000
   16.8617   -3.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753   -2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6890   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8726   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4781   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0835   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3970   -3.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0296   -2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6028   -2.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5342   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8732   -3.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3090   -3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412   -3.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   -2.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2882   -2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   -2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3136   -1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7299   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1071   -3.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4843   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527   -3.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9755   -2.7748    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8233   -3.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9889   -1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5819   -3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6788   -3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6967   -3.5199    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6967   -4.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3213   -3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3907   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872   -3.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0346   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0345   -4.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1997   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -4.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   -4.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0580   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4851   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0559   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976   -4.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -3.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  1  2  1  0  0  0  0
  4  2  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
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 11 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 19 24  1  1  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33  1  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 25  1  0  0  0  0
 32 38  1  6  0  0  0
 32 39  1  1  0  0  0
 40 27  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 45 38  1  0  0  0  0
 45 46  2  0  0  0  0
 44 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 44 52  1  0  0  0  0
 53 47  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009940

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H78O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13,15,33,36-41,44-47H,3-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1

> <INCHI_KEY>
QNYMBSGYJKWSEC-XLKALSDESA-N

> <FORMULA>
C41H78O16P2

> <MOLECULAR_WEIGHT>
888.9959

> <EXACT_MASS>
888.476509472

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
98.16535772414898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
8.508568202

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
222.55730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009940 (PIP(16:1(9Z)/18:0))

HMDB0009940
     RDKit          3D
PIP(16:1(9Z)/18:0)
137137  0  0  0  0  0  0  0  0999 V2000
   -6.5525    1.7217    5.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521    0.4055    4.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003    0.1293    3.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8913   -1.2065    3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -1.3494    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7567   -2.6252    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8094   -2.5787    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6098   -2.5804   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2845   -2.6310   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1327   -1.3352   -2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0009940 (PIP(16:1(9Z)/18:0))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   34  O   UNK     0      36.125  -5.851   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      37.288  -5.180   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      37.003  -6.747   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      37.313  -3.612   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      32.820  -7.211   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      34.867  -7.325   0.000  0.00  0.00           H+0
HETATM   40  P   UNK     0      47.967  -6.570   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      47.967  -8.092   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      49.133  -5.631   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      49.263  -6.651   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      30.776  -7.211   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.798  -7.800   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      31.798  -8.980   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.773  -7.211   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.107  -7.981   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.440  -7.211   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.774  -7.981   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.108  -7.211   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.442  -7.981   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.439  -7.980   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.105  -7.210   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.771  -7.980   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.437  -7.210   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.103  -7.980   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.769  -7.210   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.436  -7.980   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.102  -7.210   0.000  0.00  0.00           C+0
CONECT    1    2   33                                                       
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4    2    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    5   11                                                       
CONECT   11   10   18                                                       
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   20   24   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   19   30                                                  
CONECT   25   19   35                                                       
CONECT   26   20                                                            
CONECT   27   23   40                                                       
CONECT   28   22                                                            
CONECT   29   21                                                            
CONECT   30   24                                                            
CONECT   31   32   34                                                       
CONECT   32   31   33   38   39                                             
CONECT   33   32    1                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   37   25                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   45                                                       
CONECT   39   32                                                            
CONECT   40   27   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   45   52                                                       
CONECT   45   38   46   44                                                  
CONECT   46   45                                                            
CONECT   47   48   53                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   44                                                       
CONECT   53   47   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                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END
Download

3D PDB for HMDB0009940 (PIP(16:1(9Z)/18:0))

COMPND    HMDB0009940
HETATM    1  C1  UNL     1      -6.553   1.722   5.513  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.252   0.405   4.839  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.200   0.129   3.702  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.891  -1.206   3.018  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.892  -1.349   1.927  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.757  -2.625   1.103  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.809  -2.579   0.095  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.610  -2.580  -1.184  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.284  -2.631  -1.798  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.133  -1.335  -2.606  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.809  -1.302  -3.317  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.660   0.017  -4.061  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.371   0.062  -4.806  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.114   1.375  -5.520  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.023   2.521  -4.520  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.916   2.266  -3.555  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.147   1.482  -2.602  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.656   2.829  -3.641  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.732   2.453  -2.650  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.629   3.121  -2.798  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.202   2.713  -4.129  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.500   3.136  -4.316  1.00  0.00           O  
HETATM   23  P1  UNL     1       2.988   2.612  -5.853  1.00  0.00           P  
HETATM   24  O4  UNL     1       3.604   3.765  -6.635  1.00  0.00           O  
HETATM   25  O5  UNL     1       1.679   2.047  -6.749  1.00  0.00           O  
HETATM   26  O6  UNL     1       4.170   1.403  -5.772  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.682   1.242  -4.510  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.472  -0.130  -3.925  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.184  -0.555  -4.192  1.00  0.00           O  
HETATM   30  C22 UNL     1       4.609   0.043  -2.408  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.774  -1.208  -1.833  1.00  0.00           O  
HETATM   32  C23 UNL     1       5.757   0.961  -2.077  1.00  0.00           C  
HETATM   33  O9  UNL     1       5.345   2.271  -1.861  1.00  0.00           O  
HETATM   34  C24 UNL     1       6.799   0.996  -3.191  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.383  -0.233  -3.383  1.00  0.00           O  
HETATM   36  P2  UNL     1       9.029  -0.122  -3.023  1.00  0.00           P  
HETATM   37  O11 UNL     1       9.890  -0.541  -4.203  1.00  0.00           O  
HETATM   38  O12 UNL     1       9.472   1.490  -2.682  1.00  0.00           O  
HETATM   39  O13 UNL     1       9.444  -1.069  -1.680  1.00  0.00           O  
HETATM   40  C25 UNL     1       6.164   1.551  -4.438  1.00  0.00           C  
HETATM   41  O14 UNL     1       6.829   1.120  -5.594  1.00  0.00           O  
HETATM   42  O15 UNL     1       1.415   2.573  -1.765  1.00  0.00           O  
HETATM   43  C26 UNL     1       2.005   3.266  -0.736  1.00  0.00           C  
HETATM   44  O16 UNL     1       1.875   4.497  -0.659  1.00  0.00           O  
HETATM   45  C27 UNL     1       2.814   2.559   0.319  1.00  0.00           C  
HETATM   46  C28 UNL     1       2.137   2.791   1.688  1.00  0.00           C  
HETATM   47  C29 UNL     1       0.727   2.249   1.486  1.00  0.00           C  
HETATM   48  C30 UNL     1      -0.123   2.347   2.716  1.00  0.00           C  
HETATM   49  C31 UNL     1      -1.517   1.876   2.510  1.00  0.00           C  
HETATM   50  C32 UNL     1      -1.714   0.487   2.065  1.00  0.00           C  
HETATM   51  C33 UNL     1      -1.215  -0.598   2.959  1.00  0.00           C  
HETATM   52  C34 UNL     1      -1.554  -1.899   2.230  1.00  0.00           C  
HETATM   53  C35 UNL     1      -1.160  -3.129   2.949  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.323  -3.188   3.212  1.00  0.00           C  
HETATM   55  C37 UNL     1       0.663  -4.506   3.949  1.00  0.00           C  
HETATM   56  C38 UNL     1       2.135  -4.466   4.164  1.00  0.00           C  
HETATM   57  C39 UNL     1       2.702  -5.663   4.798  1.00  0.00           C  
HETATM   58  C40 UNL     1       2.208  -5.986   6.149  1.00  0.00           C  
HETATM   59  C41 UNL     1       0.777  -6.349   6.252  1.00  0.00           C  
HETATM   60  H1  UNL     1      -6.743   1.637   6.595  1.00  0.00           H  
HETATM   61  H2  UNL     1      -7.428   2.215   5.042  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.700   2.443   5.387  1.00  0.00           H  
HETATM   63  H4  UNL     1      -5.206   0.450   4.472  1.00  0.00           H  
HETATM   64  H5  UNL     1      -6.361  -0.383   5.619  1.00  0.00           H  
HETATM   65  H6  UNL     1      -8.252   0.217   3.972  1.00  0.00           H  
HETATM   66  H7  UNL     1      -7.000   0.922   2.929  1.00  0.00           H  
HETATM   67  H8  UNL     1      -5.841  -1.062   2.624  1.00  0.00           H  
HETATM   68  H9  UNL     1      -6.853  -2.013   3.748  1.00  0.00           H  
HETATM   69  H10 UNL     1      -7.761  -0.505   1.221  1.00  0.00           H  
HETATM   70  H11 UNL     1      -8.900  -1.259   2.362  1.00  0.00           H  
HETATM   71  H12 UNL     1      -6.745  -2.822   0.794  1.00  0.00           H  
HETATM   72  H13 UNL     1      -8.010  -3.446   1.844  1.00  0.00           H  
HETATM   73  H14 UNL     1      -9.844  -2.542   0.464  1.00  0.00           H  
HETATM   74  H15 UNL     1      -9.476  -2.544  -1.887  1.00  0.00           H  
HETATM   75  H16 UNL     1      -6.423  -2.665  -1.146  1.00  0.00           H  
HETATM   76  H17 UNL     1      -7.278  -3.458  -2.554  1.00  0.00           H  
HETATM   77  H18 UNL     1      -7.943  -1.252  -3.327  1.00  0.00           H  
HETATM   78  H19 UNL     1      -7.143  -0.498  -1.874  1.00  0.00           H  
HETATM   79  H20 UNL     1      -5.707  -2.101  -4.074  1.00  0.00           H  
HETATM   80  H21 UNL     1      -4.951  -1.414  -2.627  1.00  0.00           H  
HETATM   81  H22 UNL     1      -5.697   0.826  -3.321  1.00  0.00           H  
HETATM   82  H23 UNL     1      -6.538   0.165  -4.736  1.00  0.00           H  
HETATM   83  H24 UNL     1      -3.491  -0.162  -4.198  1.00  0.00           H  
HETATM   84  H25 UNL     1      -4.375  -0.738  -5.606  1.00  0.00           H  
HETATM   85  H26 UNL     1      -4.908   1.546  -6.253  1.00  0.00           H  
HETATM   86  H27 UNL     1      -3.149   1.335  -6.054  1.00  0.00           H  
HETATM   87  H28 UNL     1      -3.832   3.481  -5.033  1.00  0.00           H  
HETATM   88  H29 UNL     1      -4.996   2.586  -4.007  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.538   1.350  -2.779  1.00  0.00           H  
HETATM   90  H31 UNL     1      -1.168   2.662  -1.650  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.541   4.225  -2.700  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.521   3.054  -4.962  1.00  0.00           H  
HETATM   93  H34 UNL     1       1.198   1.603  -4.192  1.00  0.00           H  
HETATM   94  H35 UNL     1       1.039   1.520  -6.224  1.00  0.00           H  
HETATM   95  H36 UNL     1       4.135   1.975  -3.851  1.00  0.00           H  
HETATM   96  H37 UNL     1       5.236  -0.862  -4.275  1.00  0.00           H  
HETATM   97  H38 UNL     1       2.599  -0.377  -3.403  1.00  0.00           H  
HETATM   98  H39 UNL     1       3.670   0.486  -2.007  1.00  0.00           H  
HETATM   99  H40 UNL     1       4.765  -1.137  -0.840  1.00  0.00           H  
HETATM  100  H41 UNL     1       6.229   0.574  -1.152  1.00  0.00           H  
HETATM  101  H42 UNL     1       6.076   2.753  -1.402  1.00  0.00           H  
HETATM  102  H43 UNL     1       7.568   1.717  -2.853  1.00  0.00           H  
HETATM  103  H44 UNL     1      10.288   1.528  -2.138  1.00  0.00           H  
HETATM  104  H45 UNL     1      10.177  -0.640  -1.143  1.00  0.00           H  
HETATM  105  H46 UNL     1       6.253   2.654  -4.405  1.00  0.00           H  
HETATM  106  H47 UNL     1       6.470   1.630  -6.362  1.00  0.00           H  
HETATM  107  H48 UNL     1       2.811   1.472   0.147  1.00  0.00           H  
HETATM  108  H49 UNL     1       3.839   2.961   0.386  1.00  0.00           H  
HETATM  109  H50 UNL     1       2.653   2.084   2.375  1.00  0.00           H  
HETATM  110  H51 UNL     1       2.161   3.834   1.996  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.320   2.772   0.620  1.00  0.00           H  
HETATM  112  H53 UNL     1       0.867   1.162   1.217  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.318   1.864   3.589  1.00  0.00           H  
HETATM  114  H55 UNL     1      -0.190   3.450   2.956  1.00  0.00           H  
HETATM  115  H56 UNL     1      -2.114   2.067   3.433  1.00  0.00           H  
HETATM  116  H57 UNL     1      -2.003   2.542   1.734  1.00  0.00           H  
HETATM  117  H58 UNL     1      -1.330   0.367   1.007  1.00  0.00           H  
HETATM  118  H59 UNL     1      -2.827   0.337   1.938  1.00  0.00           H  
HETATM  119  H60 UNL     1      -1.768  -0.570   3.926  1.00  0.00           H  
HETATM  120  H61 UNL     1      -0.149  -0.530   3.204  1.00  0.00           H  
HETATM  121  H62 UNL     1      -2.634  -1.847   2.014  1.00  0.00           H  
HETATM  122  H63 UNL     1      -1.010  -1.847   1.264  1.00  0.00           H  
HETATM  123  H64 UNL     1      -1.769  -3.354   3.846  1.00  0.00           H  
HETATM  124  H65 UNL     1      -1.367  -3.991   2.246  1.00  0.00           H  
HETATM  125  H66 UNL     1       0.729  -2.331   3.750  1.00  0.00           H  
HETATM  126  H67 UNL     1       0.837  -3.261   2.235  1.00  0.00           H  
HETATM  127  H68 UNL     1       0.332  -5.367   3.351  1.00  0.00           H  
HETATM  128  H69 UNL     1       0.050  -4.410   4.881  1.00  0.00           H  
HETATM  129  H70 UNL     1       2.336  -3.529   4.761  1.00  0.00           H  
HETATM  130  H71 UNL     1       2.615  -4.230   3.170  1.00  0.00           H  
HETATM  131  H72 UNL     1       2.548  -6.592   4.142  1.00  0.00           H  
HETATM  132  H73 UNL     1       3.835  -5.525   4.819  1.00  0.00           H  
HETATM  133  H74 UNL     1       2.342  -5.044   6.775  1.00  0.00           H  
HETATM  134  H75 UNL     1       2.880  -6.774   6.604  1.00  0.00           H  
HETATM  135  H76 UNL     1       0.142  -5.624   6.795  1.00  0.00           H  
HETATM  136  H77 UNL     1       0.274  -6.656   5.324  1.00  0.00           H  
HETATM  137  H78 UNL     1       0.750  -7.253   6.981  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8    8   73
CONECT    8    9   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   89   90
CONECT   20   21   42   91
CONECT   21   22   92   93
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   94
CONECT   26   27
CONECT   27   28   40   95
CONECT   28   29   30   96
CONECT   29   97
CONECT   30   31   32   98
CONECT   31   99
CONECT   32   33   34  100
CONECT   33  101
CONECT   34   35   40  102
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  103
CONECT   39  104
CONECT   40   41  105
CONECT   41  106
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  107  108
CONECT   46   47  109  110
CONECT   47   48  111  112
CONECT   48   49  113  114
CONECT   49   50  115  116
CONECT   50   51  117  118
CONECT   51   52  119  120
CONECT   52   53  121  122
CONECT   53   54  123  124
CONECT   54   55  125  126
CONECT   55   56  127  128
CONECT   56   57  129  130
CONECT   57   58  131  132
CONECT   58   59  133  134
CONECT   59  135  136  137
END
Download

SMILES for HMDB0009940 (PIP(16:1(9Z)/18:0))

CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
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INCHI for HMDB0009940 (PIP(16:1(9Z)/18:0))

InChI=1S/C41H78O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13,15,33,36-41,44-47H,3-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1
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Synonyms
ValueSource
Phosphatidylinositol Phosphate(16:1/18:0)Lipid Annotator, HMDB
PIP(16:1(9Z)/18:0)Lipid Annotator
Phosphatidylinositol Phosphate(34:1)Lipid Annotator, HMDB
PIP(16:1/18:0)Lipid Annotator, HMDB
PIP(34:1)Lipid Annotator, HMDB
1-palmitoleoyl-2-stearoyl-sn-glycero-3-phosphoinositol-phosphateLipid Annotator, HMDB
PIP[3'](16:1(9Z)/18:0)Lipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphoinositol-phosphateLipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)Lipid Annotator, HMDB
1-Phosphatidyl-1D-myo-inositol-4-phosphateHMDB
Phosphatidylinositol phosphate(16:1n7/18:0)HMDB
Phosphatidylinositol phosphate(16:1W7/18:0)HMDB
PIP(16:1n7/18:0)HMDB
PIP(16:1W7/18:0)HMDB
{[(1R,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonateGenerator, HMDB
Chemical FormulaC41H78O16P2
Average Molecular Weight888.9959
Monoisotopic Molecular Weight888.476509472
IUPAC Name{[(1R,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
InChI Identifier
InChI=1S/C41H78O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13,15,33,36-41,44-47H,3-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1
InChI KeyQNYMBSGYJKWSEC-XLKALSDESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentGlycerophosphoinositol phosphates
Alternative Parents
Substituents
  • Glycerophosphoinositol phosphate
  • Diacylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP5.59ALOGPS
logP8.51ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area256.04 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity222.56 m³·mol⁻¹ChemAxon
Polarizability98.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+272.87130932474
DeepCCS[M-H]-270.07330932474
DeepCCS[M-2H]-304.67730932474
DeepCCS[M+Na]+280.00430932474
AllCCS[M+H]+297.132859911
AllCCS[M+H-H2O]+297.532859911
AllCCS[M+NH4]+296.732859911
AllCCS[M+Na]+296.632859911
AllCCS[M-H]-296.732859911
AllCCS[M+Na-2H]-302.532859911
AllCCS[M+HCOO]-308.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PIP(16:1(9Z)/18:0)CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O5111.9Standard polar33892256
PIP(16:1(9Z)/18:0)CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O4935.9Standard non polar33892256
PIP(16:1(9Z)/18:0)CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O6101.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/18:0) 10V, Negative-QTOFsplash10-000i-0000000090-44308ad482fb61ebcb3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/18:0) 20V, Negative-QTOFsplash10-052r-5083009040-3f8ecf0052f5093dc56e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/18:0) 40V, Negative-QTOFsplash10-004j-9045001100-08ce18c9c844ff6698762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/18:0) 10V, Positive-QTOFsplash10-000i-2110010290-6d73ba5652620eea3fbf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/18:0) 20V, Positive-QTOFsplash10-006w-8183040960-3dd5e9cceca65ebb79ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:1(9Z)/18:0) 40V, Positive-QTOFsplash10-0002-6973302100-b6b1bdff0e969e46bacd2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24767821
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480135
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
2. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2
General function:
Involved in phosphoinositide phospholipase C activity
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. It is a crucial enzyme in transmembrane signaling.
Gene Name:
PLCG2
Uniprot ID:
P16885
Molecular weight:
147868.67
Enzyme Details
6. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
General function:
Involved in calcium ion binding
Specific function:
Mediates the production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3). Plays an important role in the regulation of intracellular signaling cascades. Becomes activated in response to ligand-mediated activation of receptor-type tyrosine kinases, such as PDGFRA, PDGFRB, FGFR1, FGFR2, FGFR3 and FGFR4. Plays a role in actin reorganization and cell migration.
Gene Name:
PLCG1
Uniprot ID:
P19174
Molecular weight:
148658.92
Enzyme Details
7. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. Essential for trophoblast and placental development.
Gene Name:
PLCD1
Uniprot ID:
P51178
Molecular weight:
88134.23
Enzyme Details
8. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters